Startseite Crystal structure of (8R,10R,14R,Z)-12-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one–water (2/1), C37H56NO4.5
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Crystal structure of (8R,10R,14R,Z)-12-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one–water (2/1), C37H56NO4.5

  • Qin Luo ORCID logo , Qing-Guo Meng , Gui-Ge Hou ORCID logo , Sheng Jiang , Yong-Sheng Jin und Yue Gao EMAIL logo
Veröffentlicht/Copyright: 7. September 2021
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Zeitschrift für Kristallographie - New Crystal Structures
Aus der Zeitschrift Zeitschrift für Kristallographie - New Crystal Structures Band 236 Heft 6

Abstract

C37H56NO4.5, tetragonal, P41212/c (no. 92), a = 10.4368(10) Å, b = 10.4268(10) Å, c = 61.5166(11) Å, V = 6700.80(18) Å3, Z = 8, R gt (F) = 0.0557, wR ref (F2) = 0.1350, T = 100 K.

CCDC no.: 2089133

The molecular structure is shown in the figure. Table 1 contains crystallographic data and Table 2 contains the list of the atoms including atomic coordinates and displacement parameters.

Table 1:

Data collection and handling.

Crystal: Colourless block
Size: 0.12 × 0.10 × 0.08 mm
Wavelength: Cu Kα radiation (1.54178 Å)
μ: 0.59 mm−1
Diffractometer, scan mode: SuperNova, ω
θmax, completeness: 73.6°, >99%
N(hkl)measured, N(hkl)unique, Rint: 14308, 6554, 0.046
Criterion for Iobs, N(hkl)gt: Iobs > 2 σ(Iobs), 5487
N(param)refined: 612
Programs: CrysAlisPRO [1], SHELX [2, 3]
Table 2:

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2).

Atom x y z Uiso*/Ueq
O1a 0.0487 (4) 0.2764 (5) 0.52841 (7) 0.0287 (11)
H1a −0.019314 0.307386 0.524310 0.043*
O1b 0.0368 (4) 0.1529 (5) 0.52199 (7) 0.0314 (12)
H1′b −0.033400 0.174839 0.517318 0.047*
O2 0.6118 (3) −0.0279 (4) 0.61718 (5) 0.0736 (12)
O3a −0.1901 (5) 0.3522 (5) 0.52263 (9) 0.0250 (11)
O3′b −0.2106 (9) 0.1794 (8) 0.51019 (11) 0.030 (2)
O4 0.3865 (3) 0.5363 (3) 0.55606 (5) 0.0557 (8)
N1 0.4692 (3) 0.3783 (3) 0.57838 (4) 0.0297 (6)
C1 0.3573 (3) 0.1239 (3) 0.58524 (4) 0.0214 (6)
H1A 0.381442 0.153712 0.570877 0.026*
H1B 0.299619 0.186981 0.591428 0.026*
C2 0.4756 (3) 0.1174 (3) 0.59910 (4) 0.0235 (6)
C3 0.5028 (3) −0.0033 (4) 0.61148 (5) 0.0381 (9)
C4 0.3924 (4) −0.0907 (3) 0.61793 (5) 0.0377 (9)
C5 0.2665 (3) −0.0598 (3) 0.60592 (5) 0.0313 (8)
H5Ab 0.221451 0.004934 0.614558 0.038*
H5Ba 0.229698 0.011163 0.614269 0.038*
C6b 0.1938 (11) −0.1821 (12) 0.60828 (18) 0.026 (2)
H6Ab 0.193562 −0.210965 0.623269 0.032*
H6Bb 0.230150 −0.248853 0.599198 0.032*
C6′a 0.1512 (9) −0.1606 (11) 0.60396 (19) 0.026 (2)
H6′Aa 0.177938 −0.228886 0.594282 0.031*
H6′Ba 0.137180 −0.198347 0.618173 0.031*
C7b 0.0590 (11) −0.1472 (10) 0.60080 (14) 0.027 (2)
H7Ab 0.024788 −0.081482 0.610319 0.032*
H7Bb 0.004327 −0.222053 0.602043 0.032*
C7′a 0.0238 (10) −0.1084 (9) 0.59579 (14) 0.027 (2)
H7′Aa −0.007572 −0.046295 0.606238 0.033*
H7′Ba −0.037344 −0.178341 0.595331 0.033*
C8b 0.0552 (8) −0.0980 (8) 0.57699 (12) 0.0184 (15)
C8′a 0.0273 (8) −0.0442 (8) 0.57315 (12) 0.0216 (16)
C9b 0.1552 (13) 0.0108 (9) 0.5750 (2) 0.017 (2)
H9b 0.119666 0.080640 0.583752 0.021*
C9′a 0.1427 (12) 0.0529 (9) 0.5729 (2) 0.018 (2)
H9′a 0.117468 0.118354 0.583498 0.021*
C10 0.2842 (3) −0.0035 (3) 0.58280 (5) 0.0266 (7)
C11b 0.1552 (8) 0.0644 (8) 0.55145 (13) 0.0214 (17)
H11Ab 0.217508 0.133201 0.550453 0.026*
H11Bb 0.181509 −0.002792 0.541521 0.026*
C11′a 0.1489 (7) 0.1265 (8) 0.55135 (14) 0.0222 (16)
H11Ca 0.223226 0.182361 0.551366 0.027*
H11Da 0.158198 0.066365 0.539428 0.027*
C12b 0.0246 (6) 0.1149 (7) 0.54451 (10) 0.0231 (13)
H12b 0.003447 0.190426 0.553267 0.028*
C12′a 0.0284 (6) 0.2060 (7) 0.54803 (9) 0.0241 (13)
H12′a 0.018435 0.265792 0.560192 0.029*
C13b −0.0788 (6) 0.0146 (6) 0.54766 (9) 0.0201 (12)
H13b −0.057066 −0.057228 0.538074 0.024*
C13′a −0.0853 (5) 0.1160 (6) 0.54738 (8) 0.0207 (13)
H13′a −0.069965 0.055564 0.535475 0.025*
C14b −0.0779 (7) −0.0392 (8) 0.57149 (10) 0.0208 (14)
C14′a −0.0973 (6) 0.0349 (8) 0.56874 (9) 0.0206 (13)
C15b −0.1914 (6) −0.1319 (6) 0.57022 (10) 0.0248 (14)
H15Ab −0.226368 −0.147749 0.584574 0.030*
H15Bb −0.165082 −0.212906 0.563911 0.030*
C15′a −0.2222 (7) −0.0394 (7) 0.56373 (11) 0.0285 (14)
H15Ca −0.203838 −0.115446 0.555215 0.034*
H15Da −0.264253 −0.065156 0.577098 0.034*
C16b −0.2912 (7) −0.0650 (6) 0.55563 (10) 0.0259 (14)
H16Ab −0.360629 −0.031153 0.564386 0.031*
H16Bb −0.326506 −0.125349 0.545242 0.031*
C16′a −0.3077 (6) 0.0537 (7) 0.55078 (11) 0.0302 (15)
H16Ca −0.379259 0.081804 0.559638 0.036*
H16Da −0.341211 0.011738 0.537911 0.036*
C17b −0.2203 (6) 0.0465 (6) 0.54347 (10) 0.0220 (13)
H17b −0.239396 0.125914 0.551328 0.026*
C17′a −0.2232 (6) 0.1705 (6) 0.54420 (9) 0.0230 (13)
H17′a −0.235938 0.236705 0.555283 0.028*
C18b 0.0861 (7) −0.2141 (7) 0.56226 (10) 0.0253 (14)
H18Ab 0.169509 −0.246741 0.565821 0.038*
H18Bb 0.084820 −0.187729 0.547307 0.038*
H18Cb 0.023218 −0.279912 0.564500 0.038*
C18′a 0.0429 (7) −0.1505 (7) 0.55607 (11) 0.0307 (15)
H18Da 0.121650 −0.195580 0.558595 0.046*
H18Ea 0.044361 −0.113128 0.541808 0.046*
H18Fa −0.027686 −0.209187 0.557119 0.046*
C19 0.3641 (4) −0.0901 (3) 0.56776 (6) 0.0427 (10)
H19A 0.358775 −0.058838 0.553113 0.064*
H19B 0.331433 −0.176037 0.568363 0.064*
H19C 0.451861 −0.089516 0.572425 0.064*
C20b −0.2670 (6) 0.0649 (6) 0.51962 (10) 0.0255 (14)
C20′a −0.2572 (6) 0.2295 (7) 0.52252 (10) 0.0228 (13)
C21b −0.2625 (7) 0.3083 (7) 0.51346 (12) 0.0296 (15)
C21′a −0.2228 (6) 0.4608 (7) 0.50916 (10) 0.0287 (14)
C22b −0.4087 (8) 0.3092 (10) 0.51373 (16) 0.0303 (19)
H22Ab −0.440266 0.301944 0.498957 0.036*
H22Bb −0.438373 0.390191 0.519594 0.036*
C22′a −0.3666 (6) 0.4819 (7) 0.50904 (10) 0.0339 (16)
H22Ca −0.388009 0.543840 0.497870 0.041*
H22Da −0.392652 0.517134 0.522947 0.041*
C23b −0.4632 (7) 0.1997 (7) 0.52735 (11) 0.0295 (15)
H23Ab −0.437503 0.209427 0.542415 0.035*
H23Bb −0.556085 0.200592 0.526694 0.035*
C23′a −0.4400 (7) 0.3586 (9) 0.50488 (12) 0.0365 (17)
H23Ca −0.531294 0.375435 0.505533 0.044*
H23Da −0.419999 0.326880 0.490447 0.044*
C24b −0.4132 (6) 0.0763 (7) 0.51848 (11) 0.0313 (15)
H24Ab −0.439896 0.068179 0.503440 0.038*
H24Bb −0.451012 0.005960 0.526539 0.038*
C24′a −0.4049 (7) 0.2589 (9) 0.52157 (13) 0.0263 (16)
H24Ca −0.450440 0.180224 0.518288 0.032*
H24Da −0.432958 0.288003 0.535764 0.032*
C25b −0.2218 (7) −0.0410 (7) 0.50468 (9) 0.0311 (16)
H25Ab −0.261083 −0.031147 0.490675 0.047*
H25Bb −0.245263 −0.122554 0.510718 0.047*
H25Cb −0.130333 −0.036640 0.503184 0.047*
C25′a −0.2177 (15) 0.1499 (15) 0.50306 (18) 0.032 (3)
H25Da −0.264797 0.177448 0.490488 0.049*
H25Ea −0.235796 0.061227 0.505864 0.049*
H25Fa −0.127648 0.160510 0.500475 0.049*
C26b −0.2075 (8) 0.3678 (8) 0.53420 (16) 0.0372 (18)
H26Ab −0.244289 0.326551 0.546666 0.056*
H26Bb −0.227363 0.457591 0.534545 0.056*
H26Cb −0.116160 0.356621 0.534384 0.056*
C26′a −0.1540 (7) 0.5707 (7) 0.51987 (12) 0.0389 (17)
H26Da −0.181017 0.577572 0.534744 0.058*
H26Ea −0.173794 0.648842 0.512345 0.058*
H26Fa −0.063253 0.555921 0.519358 0.058*
C27b −0.2119 (8) 0.3812 (8) 0.49376 (14) 0.0435 (19)
H27Ab −0.119980 0.379206 0.493797 0.065*
H27Bb −0.240727 0.468483 0.494380 0.065*
H27Cb −0.243267 0.341792 0.480696 0.065*
C27′a −0.1712 (7) 0.4422 (9) 0.48588 (11) 0.0413 (18)
H27Da −0.085139 0.409851 0.486514 0.062*
H27Ea −0.171711 0.522868 0.478388 0.062*
H27Fa −0.224527 0.382256 0.478253 0.062*
C28 0.4374 (6) −0.2307 (4) 0.61539 (7) 0.0728 (17)
H28A 0.439185 −0.252966 0.600247 0.109*
H28B 0.379208 −0.286541 0.622906 0.109*
H28C 0.521695 −0.239815 0.621424 0.109*
C29 0.3740 (4) −0.0638 (4) 0.64256 (5) 0.0405 (9)
H29A 0.449087 −0.090514 0.650345 0.061*
H29B 0.300994 −0.110608 0.647791 0.061*
H29C 0.360414 0.026194 0.644774 0.061*
C30b −0.1175 (10) 0.0690 (8) 0.58766 (19) 0.027 (2)
H30Ab −0.123582 0.034313 0.602081 0.040*
H30Bb −0.199102 0.103454 0.583436 0.040*
H30Cb −0.054314 0.135796 0.587423 0.040*
C30′a −0.1313 (9) 0.1246 (9) 0.58818 (17) 0.025 (2)
H30Da −0.160802 0.074003 0.600214 0.038*
H30Ea −0.197559 0.183146 0.583854 0.038*
H30Fa −0.056578 0.171986 0.592441 0.038*
C31 0.5602 (3) 0.2131 (4) 0.60169 (5) 0.0313 (8)
H31 0.627148 0.194916 0.611165 0.038*
C32 0.5645 (3) 0.3409 (4) 0.59210 (5) 0.0326 (8)
C33 0.4794 (4) 0.4935 (3) 0.56961 (6) 0.0413 (9)
C34 0.5805 (5) 0.5780 (4) 0.57309 (8) 0.0587 (13)
H34 0.584061 0.656908 0.566091 0.070*
C35 0.6739 (5) 0.5406 (4) 0.58714 (8) 0.0645 (15)
H35 0.741805 0.595335 0.590243 0.077*
C36 0.6681 (4) 0.4205 (4) 0.59686 (6) 0.0515 (12)
H36 0.732004 0.393666 0.606355 0.062*
C37 0.2867 (4) 0.4481 (4) 0.55072 (7) 0.0533 (11)
H37A 0.248291 0.416382 0.563834 0.080*
H37B 0.321910 0.377810 0.542606 0.080*
H37C 0.222944 0.490767 0.542116 0.080*
O5 0.2546 (2) 0.2546 (2) 0.500000 0.0464 (10)
H5Cc 0.278688 0.186144 0.493598 0.070*
H5Dc 0.196893 0.229105 0.508802 0.070*

  1. aOccupancy: 0.507 (3), bOccupancy: 0.493 (3), cOccupancy: 0.5.

Source of material

(8R,10R,14R)-12-Hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H- cyclopenta[a]phenanthren-3-one (100 mg, 0.22 mmol) and 6-methoxy-2-pyridinecarboxaldehyde (30.0 mg, 0.22 mmol) were dissolved in 1.4 mL methanol. After adding 0.72 mL of 25% NaOH aqueous solution, the reaction system was opalescent. The reaction system was stirred at room temperature for 5 h. The response endpoint was detected by thin layer chromatography (TLC). When the reaction was stopped, a moderate amount of water was added to the container and the mixture was extracted with ethyl acetate (twice). The combined organic phase was washed with saturated sodium chloride solution, dried with anhydrous sodium sulfate, filtered, reduced pressure concentration, yellow solid is obtained. The crude product was purified by silica-gel thin layer chromatography (petroleum ether: ethyl acetate = 3/1, v/v). The single crystal of the target compound was obtained by recrystallization with ethyl acetate solution.

Experimental details

The H atoms were placed in idealized positions and treated as riding on their parent atoms, with d(C–H) = 0.97 Å (methylene), d(C–H) = 0.93 Å (aromatic), d(C–H) = 0.96 Å (methyl) d(C–H) = 0.93 Å (alkenyl) and d(O–H) = 0.82 Å (–OH). The absolute configuration was derived from the synthesis and the configuration of the educts. Almost the whole organic molecule shows a disorder, which limits the significance of all bond lengths and angles. The figure shows only one of the two overlayed models.

Comment

Ginseng is a traditional Chinese medicinal plant, which has been widely used for the treatment of heart failure [4, 5] and various tissue damages under cellular and environmental stress. Ginseng is effective in improving blood circulation and brain function, enhancing immune function, preventing diabetes, as well as having anti-cancer, anti-inflammatory [6, 7] and antibacterial properties. Ginsenosides are the major active components of ginseng responsible for pharmacological actions. Ginsenoside are divided into two groups according to their glycosidic structures: dammarane and oleanane. There are two types of dammaranes: protopanaxadiol (PD) type [8, 9] and protopanaxatriol type sharing a tetrahydrofuran ring and a dammarane skeleton. Moreover, the conformation of the compound will have a certain influence on the biological activity [10]. Our group has done a lot of research work on panaxadiol derivatives [11] and panaxatriol derivatives [12], and obtained molecular data based on crystal structures [13, 14]. The title compound is a PD derivative. It is possible to modify the structure of ginsenoside which is an important saponin in ginsenoside.

Single-crystal structure analysis reveals that the title compound contains one drug molecule and one half of a water molecule in the asymmetric unit (cf. the Figure). Except for the substituents on C(2), the structure of the title compound is the same as that of panaxadiol. In the crystal structure, the pyridine ring has a planar conformation, and the other six membered rings except the ring with the keto group which has a chair conformation. The bond lengths and angles are all in the expected ranges.

Corresponding author: Yue Gao, Department of Lab Teaching, School of Pharmacy, Naval Medical University, Shanghai, 200433, P.R. China, E-mail:

Funding source: National Natural Science Foundation of China 10.13039/501100001809

Award Identifier / Grant number: 81473104

Award Identifier / Grant number: 81773563

Award Identifier / Grant number: 81573585

Funding source: Science Foundation

Award Identifier / Grant number: 13ZJZ06

  1. Author contributions: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: This work was supported by the National Natural Science Foundation of China (No. 81473104, 81773563). Meanwhile, this work was also supported by National Natural Science Foundation of China (Grant no. 81573585) and other Science Foundation (No. 13ZJZ06).

  3. Conflict of interest statement: The authors declare no conflicts of interest regarding this article.

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Received: 2021-07-13
Accepted: 2021-08-29
Published Online: 2021-09-07
Published in Print: 2021-12-20

© 2021 Qin Luo et al., published by De Gruyter, Berlin/Boston

This work is licensed under the Creative Commons Attribution 4.0 International License.

Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Redetermination of the crystal structure of 3-bromonitrobenzene at 200 K, C6H4BrNO2 – temperature effects on cell constants
  4. Crystal structure of (E)-ethyl 2-((4-oxo-4H-chromen-3-yl)methyleneaminooxy)acetate, C14H13NO5
  5. Crystal structure of (8R,10R,14R, Z)-2-((3–Fluoropyridin-4-yl) methylene)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6, 6-trimethyltetrahydro-2H-pyran-2-yl) hexadecahydro-3H-cyclopenta[a] phenanthren-3-one, C36H52FNO3
  6. Crystal structure of [6,6′-((1E,1′E)-(propane-1,3- diylbis(azaneylylidene))bis(methaneylylidene)) bis(3-chlorophenol)-κ4N,N′,O,O′] copper(II), C17H14Cl2CuN2O2
  7. The crystal structure of 6-amino-2-carboxypyridin-1-ium bromide, C6H7BrN2O2
  8. Redetermination of the crystal structure of bis[N,N′-ethylenebis(acetylacetoniminato)nickel(II)] sodium perchlorate, C24H36ClN4NaNi2O8
  9. The crystal structure of 3-methyl-2,6-dinitrophenol, C7H6N2O5
  10. The crystal structure of 5-chloro-2-(quinolin-8-yl)isoindoline-1,3-dione, C17H9ClN2O2
  11. Crystal structure of trans-tetraaqua-bis{2-carboxy-4-((5-carboxypyridin-3-yl)oxy)benzoato-κ1 N}cobalt(II) dihydrate C28H28O20N2Co
  12. Crystal structure of 3-allyl-4-(2-bromoethyl)-5-(4-methoxyphenyl)-2-(p-tolyl)furan, C23H23BrO2
  13. The crystal structure of 6,6′-(((2-(dimethylamino)ethyl)azanediyl)bis(methylene))bis(benzo[d][1,3]dioxol-5-ol ato-κ4N,N′,O,O′)-(pyridine-2,6-dicarboxylato-N,O,O′)-titanium(IV)-dichloromethane(1/1), C27H25N3O10Ti
  14. Crystal structure of (((1E,1′E)-1,2-phenylenebis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(aminomethaniminium) dinitrate C10H16N10O6
  15. Crystal structure of catena-poly[triaqua-(μ 2-1,3-di(1H-imidazol-1-yl)propane-κ 2 N:N′)-(4,4′-(1H-1,2,4-triazole-3,5-diyl)dibenzoato-κ 1 O)nickel(II)]N,N′-dimethylformamide (1/1), C28H35N8O8Ni
  16. The crystal structure of 3,3′-[1,4-phenylenebis(methylene)]bis(1-ethenyl-1H-imidazol-3-ium) dichloride – dichloromethane – water (1/1/1), C19H24Cl4N4O1
  17. Crystal structure of 1,1′-(methane-1,1-diyl)bis(3-propyl-1H-imidazol-3-ium) bis(hexafluoridophosphate), C13H22F12N4P2
  18. Crystal structure of dichlorido-bis(4-chlorophenyl-κC 1)tin(IV), C12H8Cl4Sn
  19. Synthesis and crystal structure of 4-acetylpyrene, C18H12O
  20. Crystal structure of 2,2′-(butane-1,4-diylbis(azanylylidene))bis(methanylylidene))bis(4-methoxyphenol), C20H24N2O4
  21. The crystal structure of (E)-2-(((5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol, C27H21N3OS2Sn
  22. Crystal structure of diaqua-bis(μ2-6-phenylpyridine-2-carboxylate-κ3N,O:O)-bis(6-phenylpyridine-2-carboxylato-κ2N,O)lead(II) – N,N-dimethylformamide – water (1/2/4), C54H58N6O16Pb2
  23. Crystal structure of methyl 4-acetoxy-3-methoxybenzoate, C11H12O5
  24. Crystal structure of 2,2′-(propane-1,3-dilylbis(azaneylylidene))bis(methanylylidene)bis(4-methylphenol), C19H22N2O2
  25. Crystal structure of dichlorido-bis(4-methylphenyl-κC1)tin(IV), C14H14Cl2Sn
  26. Crystal structure of methyl (E)-3-(4-acetoxyphenyl)acrylate, C12H12O4
  27. The crystal structure of bis(benzoato-κ2 O,O′)-(2,9-dimethyl-1,10-phenanthroline-κ2 N,N′)-copper(II), C28H22CuN2O4
  28. Crystal structure of (8R,10R,14R,Z)-12-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one–water (2/1), C37H56NO4.5
  29. Crystal structure of dimethyl-bis(4-bromophenyl-κC1)tin(IV), C14H14Br2Sn
  30. The crystal structure of the cocrystal di-μ2-chlorido-octamethyl-di-μ3-oxido-bis(2,3,4,5-tetrafluorobenzoato-κ2 O,O′)tetratin(IV) ─ octamethyl-di-μ3-oxido-bis(μ2-2,3,4,5-tetrafluorobenzoato-κ2 O:O′)-bis(μ2-2,3,4,5-tetrafluorobenzoato-κ2 O:O;O′)tetratin(IV) C58H54Cl2F24O16Sn8
  31. Crystal structure of 3-iodo-N 2-(2-methyl-1-(methylsulfonyl)propan-2-yl)-N 1-(2-methyl-4-(perfluoropropan-2-yl)phenyl)phthalamide, C23H22F7I1N2O4S1
  32. Crystal structure of 1-(2-(4-bromophenyl)-2,3-dihydro-1H-benzo[e]indol-1-yl)-naphthalen-2-ol – dichloromethane – dimethyl sulfoxide (1/1/1), C28H18BrNO·CH2Cl2·C2H6SO
  33. Crystal structure of [meso-5,7,7,12,14,14,-hexamethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) diperchlorate – dimethylsulphoxide (1/2), C20H48Cl2N4NiO10S2
  34. Crystal structure of 1,1′-(1,3-phenylenebis(methylene))bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2 S:S) palladium(II), C26H18N6PdS4
  35. The crystal structure of bis(6-phenylpyridine-2-carboxylato-κ2 N,O)copper(II), C24H16N2O4Cu
  36. Crystal structure of dichlorido-bis(4-chlorophenyl-κC)-bis(triphenylarsine oxide-κO)tin(IV), C48H38As2Cl4O2Sn
  37. Crystal structure of (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ 8 N 2, O 6) potassium cyclopentadienide, [K([2.2.2]crypt)]Cp, C23H41KN2O6
  38. The crystal structure of bis(2-oxidopyridin-1-ium-3-carboxylato-κ2O,O′)-(phenantroline-κ2N,N′)manganese(II) - methanol (1/3), C27H28N4O9Mn
  39. Crystal structure of 4-(dimethylamino)pyridinium dibromido-tris(4-chlorophenyl-κC)stannate(IV), C25H23Br2Cl3N2Sn
  40. Crystal structure of (3E,5E)-1-(4-cyanobenzenesulfonyl)-3,5-bis(3-fluorobenzylidene)piperidin-4-one-dichloromethane (1/1), C27H20Cl2F2N2O3S
  41. Crystal structure of (3E,5E)-3,5-bis(4-fluorobenzylidene)-1-((4-trifluoromethyl)benzenesulfonyl)piperidin-4-one, C26H18F5NO3S
  42. Crystal structure of chlorido-(4-methyl-2-((phenylimino)methyl)phenolato-κ2 N,O)-(pyridine-κ1 N)platinum(II), C19H17ClN2OPt
  43. Crystal structure of (4-methylbenzyl)(triphenyl)phosphonium chloride dihydrate, C26H28ClO2P
  44. The crystal structure of poly[μ2-chlorido-(μ2-1,2-bis(4-pyridyl)ethane-κ2N:N′silver(I)], C12H12AgClN2
  45. Crystal structure of poly[(μ4-benzene-1,2,4,5-tetracarboxylato)-bis(μ2-adipohydrazide)dicadmium], C11H15N4O6Cd
  46. The crystal structure of (E)-N′-(butan-2-ylidene)isonicotinohydrazide 0.5 hydrate C10H13N3O·0.5H2O
  47. The crystal structure of bis(6-phenylpyridine-2-carboxylate-κ2 N,O)-(2,2′-bipyridine-κ2 N,N′)zinc(II) monohydrate, C34H26N4O5Zn
  48. The crystal structure of (1R *,2S *)-1,2-bis(2-fluorophenyl)-3,8-dimethoxyacenaphthene-1,2-diol, C26H20F2O4
  49. Crystal structure of catena-poly[(μ2-1-((2-ethyl-4-methyl-1H-imidazol-1-yl)methyl)-1H-benzotriazole-κ2N:N′)-(nitrato-κ2O,O′)silver (I)], C13H15Ag1N6O3
  50. The crystal structure of [(phenantroline-κ2 N,N′)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)cobalt(II)]monohydrate, C36H26N4O5Co
  51. Crystal structure of (1E)-N′-[(1E)-1-(4-chlorophenyl)ethylidene]-2-[1-(4-chlorophenyl)ethylidene]hydrazine-1-carbohydrazonamide, C 17 H 17 Cl 2 N 5
  52. The crystal structure of (E)-2-((tert-butylimino)methyl)-4-chlorophenol, C11H14ClNO
  53. Crystal structure of all-cis-2,4,6-trihydroxycyclohexane- 1,3,5-triaminium chloride sulfate, C6H18ClN3O7S
  54. Crystal structure of dichlorido-bis(dimethyl sulfoxide-κO)bis(4-methylphenyl-κC 1)tin(IV), C18H26Cl2O2S2Sn
  55. Crystal structure of dichlorido-bis(4-chlorophenyl-κC 1)(2,2′-bipyridyl-κ 2 N,N′)tin(IV), C22H16Cl4N2Sn
  56. Redetermination of the crystal structure of (E)-5-bromo-2-hydroxybenzaldehyde oxime, C 7 H 6 BrNO 2
  57. The crystal structure of (E)-amino(2-(4-methylbenzylidene)hydrazineyl)methaniminium 4-methylbenzoate, C9H13N4 + C8H7O2 −
  58. Crystal structure of 2-chloro-3-(isopentylamino)naphthalene-1,4-dione, C 15 H 16 ClNO 2
  59. The crystal structure of bis(2-acetyl-5-methoxyphenyl)carbonate 1.5 hydrate, C19H18O7
  60. The crystal structure of poly[(μ 4-4,4′-(azanediylbis(methylene))dibenzoato-κ 4 O:N:O′:Oʺ)zinc(II)], C16H13NO4Zn
  61. The crystal structure of catena-poly[(1,10-phenanthroline-k2N,N′)-(μ3-tetraoxidomoybdato(VI)-k3O:O′:O″)manganese(II)] C12H8N2O4MoMn
  62. Crystal structure of catena-poly[(4-hydroxyl-5-(methoylcarbonyl)thiophene-2-carboxylato-κ1 O)-(μ2-piperazine-1,4-diylbis(pyridin-4-ylmethanone)-κ2 N:N′)silver(I)] monohydrate, C23H23AgN4O8S
  63. Crystal structure of bis(4-bromo-2-(((3-bromopropyl)imino)methyl)phenolato-κ2N,O)-oxido-vanadium(IV), C20H20Br4N2O3V
  64. The crystal structure of (2a′S,2a1′S,3R,5a′S,7′R)-5-(furan-3-yl)-2a′,2a1′-dihydroxy-7′-methyldecahydro-2H-spiro[furan-3,6′-naphtho[1,8-bc]furan]-2,2′(2a′H)-dione, C19H22O7
  65. The crystal structure of 3-bromopicolinic acid, C6H4BrNO2
  66. Crystal structure of 1,1′-(1,4-phenylenebis(methylene))bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2 S,S) platinum(II), C26H18N6PtS4
  67. Synthesis and crystal structure of 5-(8-((3-carboxyazetidin-1-ium-1-yl)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxybenzenesulfonate monohydrate, C20H19NO10S
  68. The crystal structure of 3-amino-5-carboxypyridin-1-ium bromide, C6H7BrN2O2
  69. The crystal structure of (2-hydroxy-5-methyl-phenyl)-(1H-pyrazol-4-yl)-methanone hemihydrate, C11H10.5N2O2.5
  70. Crystal structure of tetraaqua-(2-(4-formylphenoxy)acetato-k1O)cadmium(II), C18H22O12Cd
  71. Crystal structure of diethyl 6,12-dimethyl-3,9-di-p-tolyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5-dicarboxylate, C32H38N2O4
  72. Crystal structure of (E)-N′-(1-(3-chloro-4-fluorophenyl)ethylidene)-4-hydroxy – tetrahydrofuran (2/1), C17H16ClFN2O2.5
https://doi.org/10.1515/ncrs-2021-0284
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Artikel in diesem Heft

  1. Frontmatter
  2. New Crystal Structures
  3. Redetermination of the crystal structure of 3-bromonitrobenzene at 200 K, C6H4BrNO2 – temperature effects on cell constants
  4. Crystal structure of (E)-ethyl 2-((4-oxo-4H-chromen-3-yl)methyleneaminooxy)acetate, C14H13NO5
  5. Crystal structure of (8R,10R,14R, Z)-2-((3–Fluoropyridin-4-yl) methylene)-12-hydroxy-4,4,8,10,14-pentamethyl-17-((R)-2,6, 6-trimethyltetrahydro-2H-pyran-2-yl) hexadecahydro-3H-cyclopenta[a] phenanthren-3-one, C36H52FNO3
  6. Crystal structure of [6,6′-((1E,1′E)-(propane-1,3- diylbis(azaneylylidene))bis(methaneylylidene)) bis(3-chlorophenol)-κ4N,N′,O,O′] copper(II), C17H14Cl2CuN2O2
  7. The crystal structure of 6-amino-2-carboxypyridin-1-ium bromide, C6H7BrN2O2
  8. Redetermination of the crystal structure of bis[N,N′-ethylenebis(acetylacetoniminato)nickel(II)] sodium perchlorate, C24H36ClN4NaNi2O8
  9. The crystal structure of 3-methyl-2,6-dinitrophenol, C7H6N2O5
  10. The crystal structure of 5-chloro-2-(quinolin-8-yl)isoindoline-1,3-dione, C17H9ClN2O2
  11. Crystal structure of trans-tetraaqua-bis{2-carboxy-4-((5-carboxypyridin-3-yl)oxy)benzoato-κ1 N}cobalt(II) dihydrate C28H28O20N2Co
  12. Crystal structure of 3-allyl-4-(2-bromoethyl)-5-(4-methoxyphenyl)-2-(p-tolyl)furan, C23H23BrO2
  13. The crystal structure of 6,6′-(((2-(dimethylamino)ethyl)azanediyl)bis(methylene))bis(benzo[d][1,3]dioxol-5-ol ato-κ4N,N′,O,O′)-(pyridine-2,6-dicarboxylato-N,O,O′)-titanium(IV)-dichloromethane(1/1), C27H25N3O10Ti
  14. Crystal structure of (((1E,1′E)-1,2-phenylenebis(methaneylylidene))bis(hydrazin-1-yl-2-ylidene))bis(aminomethaniminium) dinitrate C10H16N10O6
  15. Crystal structure of catena-poly[triaqua-(μ 2-1,3-di(1H-imidazol-1-yl)propane-κ 2 N:N′)-(4,4′-(1H-1,2,4-triazole-3,5-diyl)dibenzoato-κ 1 O)nickel(II)]N,N′-dimethylformamide (1/1), C28H35N8O8Ni
  16. The crystal structure of 3,3′-[1,4-phenylenebis(methylene)]bis(1-ethenyl-1H-imidazol-3-ium) dichloride – dichloromethane – water (1/1/1), C19H24Cl4N4O1
  17. Crystal structure of 1,1′-(methane-1,1-diyl)bis(3-propyl-1H-imidazol-3-ium) bis(hexafluoridophosphate), C13H22F12N4P2
  18. Crystal structure of dichlorido-bis(4-chlorophenyl-κC 1)tin(IV), C12H8Cl4Sn
  19. Synthesis and crystal structure of 4-acetylpyrene, C18H12O
  20. Crystal structure of 2,2′-(butane-1,4-diylbis(azanylylidene))bis(methanylylidene))bis(4-methoxyphenol), C20H24N2O4
  21. The crystal structure of (E)-2-(((5-((triphenylstannyl)thio)-1,3,4-thiadiazol-2-yl)imino)methyl)phenol, C27H21N3OS2Sn
  22. Crystal structure of diaqua-bis(μ2-6-phenylpyridine-2-carboxylate-κ3N,O:O)-bis(6-phenylpyridine-2-carboxylato-κ2N,O)lead(II) – N,N-dimethylformamide – water (1/2/4), C54H58N6O16Pb2
  23. Crystal structure of methyl 4-acetoxy-3-methoxybenzoate, C11H12O5
  24. Crystal structure of 2,2′-(propane-1,3-dilylbis(azaneylylidene))bis(methanylylidene)bis(4-methylphenol), C19H22N2O2
  25. Crystal structure of dichlorido-bis(4-methylphenyl-κC1)tin(IV), C14H14Cl2Sn
  26. Crystal structure of methyl (E)-3-(4-acetoxyphenyl)acrylate, C12H12O4
  27. The crystal structure of bis(benzoato-κ2 O,O′)-(2,9-dimethyl-1,10-phenanthroline-κ2 N,N′)-copper(II), C28H22CuN2O4
  28. Crystal structure of (8R,10R,14R,Z)-12-hydroxy-2-((6-methoxypyridin-2-yl)methylene)-4,4,8,10,14-pentamethyl-17-((R)-2,6,6-trimethyltetrahydro-2H-pyran-2-yl)hexadecahydro-3H-cyclopenta[a]phenanthren-3-one–water (2/1), C37H56NO4.5
  29. Crystal structure of dimethyl-bis(4-bromophenyl-κC1)tin(IV), C14H14Br2Sn
  30. The crystal structure of the cocrystal di-μ2-chlorido-octamethyl-di-μ3-oxido-bis(2,3,4,5-tetrafluorobenzoato-κ2 O,O′)tetratin(IV) ─ octamethyl-di-μ3-oxido-bis(μ2-2,3,4,5-tetrafluorobenzoato-κ2 O:O′)-bis(μ2-2,3,4,5-tetrafluorobenzoato-κ2 O:O;O′)tetratin(IV) C58H54Cl2F24O16Sn8
  31. Crystal structure of 3-iodo-N 2-(2-methyl-1-(methylsulfonyl)propan-2-yl)-N 1-(2-methyl-4-(perfluoropropan-2-yl)phenyl)phthalamide, C23H22F7I1N2O4S1
  32. Crystal structure of 1-(2-(4-bromophenyl)-2,3-dihydro-1H-benzo[e]indol-1-yl)-naphthalen-2-ol – dichloromethane – dimethyl sulfoxide (1/1/1), C28H18BrNO·CH2Cl2·C2H6SO
  33. Crystal structure of [meso-5,7,7,12,14,14,-hexamethyl-1,4,8,11-tetraazacyclotetradecane]nickel(II) diperchlorate – dimethylsulphoxide (1/2), C20H48Cl2N4NiO10S2
  34. Crystal structure of 1,1′-(1,3-phenylenebis(methylene))bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2 S:S) palladium(II), C26H18N6PdS4
  35. The crystal structure of bis(6-phenylpyridine-2-carboxylato-κ2 N,O)copper(II), C24H16N2O4Cu
  36. Crystal structure of dichlorido-bis(4-chlorophenyl-κC)-bis(triphenylarsine oxide-κO)tin(IV), C48H38As2Cl4O2Sn
  37. Crystal structure of (4,7,13,16,21,24-hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane-κ 8 N 2, O 6) potassium cyclopentadienide, [K([2.2.2]crypt)]Cp, C23H41KN2O6
  38. The crystal structure of bis(2-oxidopyridin-1-ium-3-carboxylato-κ2O,O′)-(phenantroline-κ2N,N′)manganese(II) - methanol (1/3), C27H28N4O9Mn
  39. Crystal structure of 4-(dimethylamino)pyridinium dibromido-tris(4-chlorophenyl-κC)stannate(IV), C25H23Br2Cl3N2Sn
  40. Crystal structure of (3E,5E)-1-(4-cyanobenzenesulfonyl)-3,5-bis(3-fluorobenzylidene)piperidin-4-one-dichloromethane (1/1), C27H20Cl2F2N2O3S
  41. Crystal structure of (3E,5E)-3,5-bis(4-fluorobenzylidene)-1-((4-trifluoromethyl)benzenesulfonyl)piperidin-4-one, C26H18F5NO3S
  42. Crystal structure of chlorido-(4-methyl-2-((phenylimino)methyl)phenolato-κ2 N,O)-(pyridine-κ1 N)platinum(II), C19H17ClN2OPt
  43. Crystal structure of (4-methylbenzyl)(triphenyl)phosphonium chloride dihydrate, C26H28ClO2P
  44. The crystal structure of poly[μ2-chlorido-(μ2-1,2-bis(4-pyridyl)ethane-κ2N:N′silver(I)], C12H12AgClN2
  45. Crystal structure of poly[(μ4-benzene-1,2,4,5-tetracarboxylato)-bis(μ2-adipohydrazide)dicadmium], C11H15N4O6Cd
  46. The crystal structure of (E)-N′-(butan-2-ylidene)isonicotinohydrazide 0.5 hydrate C10H13N3O·0.5H2O
  47. The crystal structure of bis(6-phenylpyridine-2-carboxylate-κ2 N,O)-(2,2′-bipyridine-κ2 N,N′)zinc(II) monohydrate, C34H26N4O5Zn
  48. The crystal structure of (1R *,2S *)-1,2-bis(2-fluorophenyl)-3,8-dimethoxyacenaphthene-1,2-diol, C26H20F2O4
  49. Crystal structure of catena-poly[(μ2-1-((2-ethyl-4-methyl-1H-imidazol-1-yl)methyl)-1H-benzotriazole-κ2N:N′)-(nitrato-κ2O,O′)silver (I)], C13H15Ag1N6O3
  50. The crystal structure of [(phenantroline-κ2 N,N′)-bis(6-phenylpyridine-2-carboxylate-κ2 N,O)cobalt(II)]monohydrate, C36H26N4O5Co
  51. Crystal structure of (1E)-N′-[(1E)-1-(4-chlorophenyl)ethylidene]-2-[1-(4-chlorophenyl)ethylidene]hydrazine-1-carbohydrazonamide, C 17 H 17 Cl 2 N 5
  52. The crystal structure of (E)-2-((tert-butylimino)methyl)-4-chlorophenol, C11H14ClNO
  53. Crystal structure of all-cis-2,4,6-trihydroxycyclohexane- 1,3,5-triaminium chloride sulfate, C6H18ClN3O7S
  54. Crystal structure of dichlorido-bis(dimethyl sulfoxide-κO)bis(4-methylphenyl-κC 1)tin(IV), C18H26Cl2O2S2Sn
  55. Crystal structure of dichlorido-bis(4-chlorophenyl-κC 1)(2,2′-bipyridyl-κ 2 N,N′)tin(IV), C22H16Cl4N2Sn
  56. Redetermination of the crystal structure of (E)-5-bromo-2-hydroxybenzaldehyde oxime, C 7 H 6 BrNO 2
  57. The crystal structure of (E)-amino(2-(4-methylbenzylidene)hydrazineyl)methaniminium 4-methylbenzoate, C9H13N4 + C8H7O2 −
  58. Crystal structure of 2-chloro-3-(isopentylamino)naphthalene-1,4-dione, C 15 H 16 ClNO 2
  59. The crystal structure of bis(2-acetyl-5-methoxyphenyl)carbonate 1.5 hydrate, C19H18O7
  60. The crystal structure of poly[(μ 4-4,4′-(azanediylbis(methylene))dibenzoato-κ 4 O:N:O′:Oʺ)zinc(II)], C16H13NO4Zn
  61. The crystal structure of catena-poly[(1,10-phenanthroline-k2N,N′)-(μ3-tetraoxidomoybdato(VI)-k3O:O′:O″)manganese(II)] C12H8N2O4MoMn
  62. Crystal structure of catena-poly[(4-hydroxyl-5-(methoylcarbonyl)thiophene-2-carboxylato-κ1 O)-(μ2-piperazine-1,4-diylbis(pyridin-4-ylmethanone)-κ2 N:N′)silver(I)] monohydrate, C23H23AgN4O8S
  63. Crystal structure of bis(4-bromo-2-(((3-bromopropyl)imino)methyl)phenolato-κ2N,O)-oxido-vanadium(IV), C20H20Br4N2O3V
  64. The crystal structure of (2a′S,2a1′S,3R,5a′S,7′R)-5-(furan-3-yl)-2a′,2a1′-dihydroxy-7′-methyldecahydro-2H-spiro[furan-3,6′-naphtho[1,8-bc]furan]-2,2′(2a′H)-dione, C19H22O7
  65. The crystal structure of 3-bromopicolinic acid, C6H4BrNO2
  66. Crystal structure of 1,1′-(1,4-phenylenebis(methylene))bis(pyridin-1-ium) bis(1,2-dicyanoethene-1,2-dithiolato-κ2 S,S) platinum(II), C26H18N6PtS4
  67. Synthesis and crystal structure of 5-(8-((3-carboxyazetidin-1-ium-1-yl)methyl)-7-hydroxy-4-oxo-4H-chromen-3-yl)-2-hydroxybenzenesulfonate monohydrate, C20H19NO10S
  68. The crystal structure of 3-amino-5-carboxypyridin-1-ium bromide, C6H7BrN2O2
  69. The crystal structure of (2-hydroxy-5-methyl-phenyl)-(1H-pyrazol-4-yl)-methanone hemihydrate, C11H10.5N2O2.5
  70. Crystal structure of tetraaqua-(2-(4-formylphenoxy)acetato-k1O)cadmium(II), C18H22O12Cd
  71. Crystal structure of diethyl 6,12-dimethyl-3,9-di-p-tolyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-1,5-dicarboxylate, C32H38N2O4
  72. Crystal structure of (E)-N′-(1-(3-chloro-4-fluorophenyl)ethylidene)-4-hydroxy – tetrahydrofuran (2/1), C17H16ClFN2O2.5
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Heruntergeladen am 16.11.2025 von https://www.degruyterbrill.com/document/doi/10.1515/ncrs-2021-0284/html?lang=de
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