Startseite Crystal structure of (4aR,6aR,6bR,10S,12aR)-10-acetoxy-1,2,3,4, 4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a, 12b,13,14b-icosahydro-2,2,4a,6b,9,9,12a-heptamethylpicene-6a-carboxylic acid, C32H50O4
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Crystal structure of (4aR,6aR,6bR,10S,12aR)-10-acetoxy-1,2,3,4, 4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a, 12b,13,14b-icosahydro-2,2,4a,6b,9,9,12a-heptamethylpicene-6a-carboxylic acid, C32H50O4

  • Kang He , Tian-Tai Wu , Lin-Yan Shen , Lin-Lin Fan , Jiang-Hai Ye und Juan Zou EMAIL logo
Veröffentlicht/Copyright: 2. August 2019
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Zeitschrift für Kristallographie - New Crystal Structures
Aus der Zeitschrift Zeitschrift für Kristallographie - New Crystal Structures Band 234 Heft 6

Abstract

C32H50O4, orthorhombic, P212121 (no. 19), a = 14.090(3) Å, b = 15.642(3) Å, c = 25.956(6) Å, V = 5721(2) Å3, Z = 8, Rgt(F) = 0.0679, wRref(F2) = 0.1764, T = 250(2) K.

CCDC no.: 1940948

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:0.35 × 0.16 × 0.16 mm
Wavelength:Mo Kα radiation (0.71073 Å)
μ:0.07 mm−1
Diffractometer, scan mode:Bruker APEX-II, ω
θmax, completeness:25.0°, >99%
N(hkl)measured, N(hkl)unique, Rint:56475, 10029, 0.064
Criterion for Iobs, N(hkl)gt:Iobs > 2 σ(Iobs), 8128
N(param)refined:669
Programs:Bruker [1], SHELX [2], [3], Diamond [4]
Table 2:

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

AtomxyzUiso*/Ueq
O10.8311(3)0.9976(3)0.32722(18)0.0553(11)
O20.9013(3)0.8728(3)0.3098(2)0.0692(13)
O30.3918(3)0.7188(2)0.37349(13)0.0404(9)
O40.3716(3)0.7115(2)0.45846(14)0.0448(9)
H40.389(5)0.661(4)0.4533(5)0.067*
O5−0.0571(3)0.2600(2)0.33663(15)0.0478(10)
O6−0.1106(3)0.3660(3)0.2866(2)0.0740(14)
O70.3900(3)0.5373(2)0.36666(13)0.0399(8)
H70.379(4)0.596(4)0.3692(8)0.060*
O80.4188(3)0.5510(2)0.45070(14)0.0462(10)
C10.5749(4)0.9482(4)0.30111(19)0.0399(12)
H1A0.57770.88590.29780.048*
H1B0.53360.97000.27370.048*
C20.6747(4)0.9849(4)0.2939(2)0.0448(13)
H2A0.70010.96640.26060.054*
H2B0.67141.04750.29380.054*
C30.7399(4)0.9560(4)0.3363(2)0.0470(14)
H30.74890.89340.33300.056*
C40.7055(4)0.9753(4)0.3916(2)0.0470(14)
C50.6021(4)0.9422(3)0.39597(19)0.0359(11)
H50.60740.87960.39120.043*
C60.5577(4)0.9527(4)0.44965(19)0.0432(13)
H6A0.60460.93820.47610.052*
H6B0.53841.01230.45470.052*
C70.4718(4)0.8944(3)0.45470(19)0.0381(12)
H7A0.44540.90070.48940.046*
H7B0.49250.83500.45070.046*
C80.3935(3)0.9128(3)0.41528(17)0.0286(10)
C90.4383(3)0.9164(3)0.36011(17)0.0285(10)
H90.45760.85690.35230.034*
C100.5311(3)0.9711(3)0.35386(18)0.0291(10)
C110.3610(4)0.9378(3)0.32039(19)0.0383(12)
H11A0.34800.99930.32170.046*
H11B0.38510.92460.28590.046*
C120.2705(3)0.8905(3)0.32864(18)0.0333(11)
H120.22530.89270.30200.040*
C130.2480(3)0.8452(3)0.37037(17)0.0263(9)
C140.3145(3)0.8387(3)0.41669(17)0.0263(10)
C150.2559(4)0.8433(3)0.46740(16)0.0312(10)
H15A0.29690.82680.49620.037*
H15B0.23630.90270.47300.037*
C160.1675(4)0.7865(3)0.46791(17)0.0341(11)
H16A0.13360.79490.50050.041*
H16B0.18720.72650.46620.041*
C170.1001(3)0.8056(3)0.42306(18)0.0331(11)
C180.1559(3)0.7943(3)0.37164(17)0.0273(10)
H180.11510.81710.34380.033*
C190.1741(3)0.6992(3)0.35915(19)0.0312(10)
H19A0.20630.69550.32570.037*
H19B0.21720.67570.38520.037*
C200.0846(4)0.6441(3)0.3573(2)0.0385(12)
C210.0348(4)0.6529(4)0.4095(2)0.0473(14)
H21A−0.02470.62050.40870.057*
H21B0.07520.62790.43630.057*
C220.0134(4)0.7451(4)0.4234(2)0.0414(13)
H22A−0.01500.74630.45790.050*
H22B−0.03390.76720.39920.050*
C230.7702(5)0.9248(5)0.4290(3)0.074(2)
H23A0.75930.86400.42460.110*
H23B0.75570.94100.46420.110*
H23C0.83610.93780.42160.110*
C240.7184(5)1.0714(4)0.4048(3)0.0609(17)
H24A0.69141.10600.37740.091*
H24B0.78541.08410.40820.091*
H24C0.68631.08400.43700.091*
C250.3459(4)0.9984(3)0.4292(2)0.0421(13)
H25A0.38861.04510.42110.063*
H25B0.33140.99920.46580.063*
H25C0.28771.00470.40960.063*
C260.5116(4)1.0681(3)0.3534(2)0.0443(13)
H26A0.55971.09670.33300.067*
H26B0.51331.08990.38840.067*
H26C0.44961.07880.33860.067*
C270.3632(3)0.7506(3)0.41469(18)0.0300(10)
C280.0630(4)0.8968(4)0.4268(2)0.0473(14)
H28A0.11540.93660.42330.071*
H28B0.03260.90510.46000.071*
H28C0.01730.90690.39960.071*
C290.1154(5)0.5515(4)0.3487(3)0.0670(19)
H29A0.14980.54720.31650.101*
H29B0.05980.51500.34750.101*
H29C0.15620.53360.37680.101*
C300.0191(4)0.6703(4)0.3130(2)0.0467(14)
H30A0.05440.66990.28100.070*
H30B−0.00540.72730.31940.070*
H30C−0.03330.63030.31070.070*
C310.9044(4)0.9487(4)0.3127(2)0.0439(13)
C320.9890(4)1.0029(5)0.3009(3)0.0626(18)
H32A1.01730.98440.26870.094*
H32B1.03510.99730.32850.094*
H32C0.96961.06220.29800.094*
C330.1995(4)0.3013(3)0.30419(18)0.0378(12)
H33A0.19810.36300.29770.045*
H33B0.23900.27490.27750.045*
C340.0988(4)0.2661(4)0.29984(19)0.0422(13)
H34A0.07250.28090.26610.051*
H34B0.10050.20360.30250.051*
C350.0360(4)0.3017(3)0.3415(2)0.0374(12)
H350.02800.36390.33570.045*
C360.0722(4)0.2873(3)0.39691(19)0.0386(12)
C370.1762(3)0.3196(3)0.39847(17)0.0307(11)
H370.17140.38150.39090.037*
C380.2232(4)0.3157(4)0.45178(19)0.0412(13)
H38A0.17790.33430.47810.049*
H38B0.24170.25660.45950.049*
C390.3105(4)0.3729(3)0.45325(19)0.0389(12)
H39A0.33820.37060.48790.047*
H39B0.29100.43200.44670.047*
C400.3869(3)0.3475(3)0.41370(16)0.0281(10)
C410.3399(3)0.3381(3)0.35966(17)0.0292(10)
H410.32200.39690.34940.035*
C420.2450(4)0.2851(3)0.35705(18)0.0300(10)
C430.4133(4)0.3097(3)0.31987(18)0.0378(12)
H43A0.42560.24850.32430.045*
H43B0.38690.31820.28530.045*
C440.5050(4)0.3571(3)0.32385(18)0.0340(11)
H440.54850.35030.29670.041*
C450.5304(3)0.4077(3)0.36213(16)0.0264(10)
C460.4687(3)0.4195(3)0.41059(17)0.0269(10)
C470.5335(4)0.4167(3)0.45885(17)0.0327(11)
H47A0.49650.43450.48890.039*
H47B0.55370.35750.46460.039*
C480.6218(4)0.4732(3)0.45492(18)0.0358(11)
H48A0.60210.53310.45240.043*
H48B0.65950.46700.48640.043*
C490.6838(4)0.4509(3)0.4084(2)0.0385(12)
C500.6230(3)0.4583(3)0.35904(18)0.0318(11)
H500.66070.43210.33100.038*
C510.6058(4)0.5513(3)0.3432(2)0.0365(11)
H51A0.57130.55150.31040.044*
H51B0.56460.57790.36900.044*
C520.6944(4)0.6065(4)0.3372(2)0.0433(13)
C530.7492(4)0.6012(4)0.3882(2)0.0521(15)
H53A0.80910.63250.38460.062*
H53B0.71200.62930.41520.062*
C540.7705(4)0.5101(4)0.4045(2)0.0475(14)
H54A0.80200.51160.43820.057*
H54B0.81530.48520.37980.057*
C550.0583(4)0.1933(4)0.4137(2)0.0526(15)
H55A−0.00860.18260.41980.079*
H55B0.09370.18280.44520.079*
H55C0.08100.15560.38680.079*
C560.0113(4)0.3438(4)0.4332(2)0.0558(16)
H56A0.02220.40360.42540.084*
H56B0.02890.33270.46870.084*
H56C−0.05540.33050.42840.084*
C570.4332(4)0.2628(3)0.4308(2)0.0443(13)
H57A0.38750.21670.42750.067*
H57B0.45330.26740.46640.067*
H57C0.48780.25100.40920.067*
C580.2616(4)0.1874(3)0.3613(2)0.0465(14)
H58A0.21050.15730.34400.070*
H58B0.26310.17090.39730.070*
H58C0.32160.17270.34520.070*
C590.4230(3)0.5087(3)0.41039(18)0.0310(10)
C600.7206(4)0.3588(4)0.4148(2)0.0526(15)
H60A0.66790.31920.41240.079*
H60B0.75100.35290.44810.079*
H60C0.76620.34640.38780.079*
C610.6640(5)0.6986(4)0.3277(3)0.0651(18)
H61A0.62870.70190.29570.098*
H61B0.71980.73470.32540.098*
H61C0.62430.71780.35590.098*
C620.7540(5)0.5779(4)0.2912(2)0.0590(17)
H62A0.71490.57720.26040.088*
H62B0.77850.52090.29750.088*
H62C0.80640.61720.28640.088*
C63−0.1203(4)0.2967(4)0.3050(2)0.0459(14)
C64−0.2051(4)0.2409(5)0.2972(2)0.0597(17)
H64A−0.23730.25730.26560.090*
H64B−0.24810.24730.32610.090*
H64C−0.18500.18170.29470.090*

Source of material

The powdered roots of Astilbe grandis Stapf ex Wils. were extracted with 90% EtOH under reflux for 3 times, 1 h each time. The combined EtOH extracts were concentrated under vacuum to give a residue, which was suspended in water, then extracted with AcOEt for 3 times. The AcOEt extract was chromatographed on silica gel using gradient elution dichloromethane/methanol (volume ratio 100:1—8:2) to yield three fractions (fracthions A—C). The fracthion B was chromatographed on silica gel using gradient elution petroleumether/AcOEt (volume ratio 100:1—1:1) to yield five fractions (fractions B1—B5). The title compound (6 mg) was isolated from the fraction B2 by the silica gel colume chromatography with dichloromethane/AcOEt (volume ratio 100:1—8:2) and then the sephadex LH-20 with dichloromethane/methanol (volume ratio 1:1). After dissolving the sample with dichloromethane colorless needle crystals of the title compound were obtained within 2 day [5].

Experimental details

All hydrogen atoms were positioned geometrically, with the d(C—H) = 0.96–0.98 Å, Uiso(H) = 1.2 times Ueq(C) and Uiso(H) = 1.5 times Ueq(O).

Comment

Astilbe grandis Stapf ex Wils., which belongs to the Astilbe genus of the family Saxiffagaceae, is well-known in Miao Nationality Areas of Guizhou Province under the name “Ma Sang Gou Bang”. The investigation of the Miao nationality medicine in Guizhou reveals that “Ma Sang Gou Bang” traditionally known as ”Da Yao” has been used for treating bruises, back pain, aching pain and rheumatism in Miao Nationality Areas of Southeast Guizhou. In order to discover active compounds from this plant, phytochemical investigation led to the isolation of the title compound.

The bond lengths and angles derived from the title structure are within normal ranges [6], [7]. There are two independent molecules in the asymmetric unit of the title structure. The title compound contains five six-menbered rings which all present chair conformations (cf. the figure). At the same time, the title compound contains one double bond, one ester group, one carboxyl group and eight methyl groups, of which C23, C25, C26, C28, C29 are in β—bond, and C24, C30 are in α—bond. The C12—C13 distance is 1.332(6). The ester group was confirmed by the distances of d(C31—O1) = 1.339(7), d(C31—O2) = 1.191(7), d(C3—O1) = 1.459(7) Å. The carboxyl group was confirmed by the distance of d(C27—O3) = 1.246(6), d(C27—O4) = 1.295(6), d(H4—O4) = 0.85(7) Å.

Funding source: National Natural Science Foundation of China

Award Identifier / Grant number: 81860694

Funding source: Science and Technology Foundation of Guizhou Province

Award Identifier / Grant number: LH (2015)7277

Funding source: higher-level innovative talent program

Award Identifier / Grant number: ZQ2017002

Funding source: Youth Science and Technology Talent Project of Guizhou Province

Award Identifier / Grant number: (2017)5618

Funding source: Domestic first-rate fund of China

Award Identifier / Grant number: GNYL(2017)008

Funding statement: The authors gratefully acknowledge support from: National Natural Science Foundation of China [No. 81860694], Science and Technology Foundation of Guizhou Province [No. LH (2015)7277], higher-level innovative talent program [No. ZQ2017002], Youth Science and Technology Talent Project of Guizhou Province [No. (2017)5618] and Domestic first-rate fund of China [No. GNYL(2017)008].

References

1. Bruker. APEX2, SAINT and SADABS. Bruker AXS Inc., Madison, WI, USA (2012).Suche in Google Scholar

2. Sheldrick, G. M.: SHELXT – integrated space-group and crystal-structure determination. Acta Crystallogr. A71 (2015) 3–8.10.1107/S2053273314026370Suche in Google Scholar PubMed PubMed Central

3. Sheldrick, G. M.: Crystal structure refinement with SHELXL. Acta Crystallogr. C71 (2015) 3–8.10.1107/S2053229614024218Suche in Google Scholar PubMed PubMed Central

4. Brandenburg, K.: DIAMOND. Visual Crystal Structure Information System. Ver. 4.0. Crystal Impact, Bonn, Germany (2015).Suche in Google Scholar

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Received: 2019-06-04
Accepted: 2019-07-16
Published Online: 2019-08-02
Published in Print: 2019-11-26

©2019 Kang He et al., published by De Gruyter, Berlin/Boston

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

Artikel in diesem Heft

  1. Frontmatter
  2. Crystal structure of [aqua[2,2′-(1,2-phenylene)bis(1H-imidazole-4-carboxylato-5-carboxy)-κ4N3,N3′,O4,O4′] zinc(II)] monohydrate, C16H10N4O9Zn⋅H2O
  3. Crystal structure of ethyl 3-(4-methoxyphenyl)-5-methylcarbamoyl-1H-pyrazole-4-carboxylate, C15H17N3O4
  4. 7-(4-Fluorobenzylidene)-3-(4-fluorophenyl)-N-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide–dimethylformamide (2/1), C27H23F2N3S, 0.5(C3H7NO)
  5. Crystal structure of 4,4′-(hydrazonomethylene)diphenol dihydrate, C13H16N2O4
  6. Crystal structure of 4-methoxyphenyl-3-phenylpropiolate, C16H12O3
  7. Crystal Structure of tris(tetrakis{1-vinyl-1H-imidazole-κN}copper(II)) bis[tri-μ2-bromido-tetrabromido-bis(1-vinyl-1H-imidazole-κN)tetracopper(I)], C80H96N32Cu11Br14
  8. Crystal structure of (E)-2-(3,6-bis(diethylamino)-9H-xanthen-9-yl)-N′-(quinoxalin-2-ylmethylene)benzohydrazide, C37H36N6O2
  9. Crystal structure of 4-(1-phenylimidazo[1,5-a]pyridin-3-yl)benzoic acid (C20H14N2O2)
  10. Crystal structure of 3-fluoro-3-methyl-1-((2-nitrophenyl)sulfonyl)-5,5-diphenylpiperidine, C24H23FN2O4S
  11. Crystal structure of dimethyl 3,12-dibenzyl-6,10-diphenyl-3,12-diazapentacyclo [6.3.1.02.7.04.11.05.9]-dodecane-7,11-dicarboxylate — acetone (2/1), C40H38N2O2 ⋅ 0.5C3H6O
  12. Crystal structure of poly[(μ2-2-(1H-1,2,4-triazol-1-yl)benzoato-κ4O:O′:N:N′)silver(I)] monohydrate, C9H8AgO3N3
  13. Crystal structure of poly[(μ2-9H-carbazole-3,6-dicarboxylate-κ4O1,O2:O3,O4)(μ2-1,3-di(pyridin-4-yl)propane-κ2N:N′)cadmium(II)]monohydrate, C27H23N3O5Cd
  14. The synthesis and crystal structure of bis(2-(benzo[d]thiazol-2-yl)-5-methylbenzen-1-ido-κ2C,N)-(N,N′-diethyldithiocarbamato-κ2S,S′)iridium(III), C33H30N3S4Ir
  15. The crystal structure of 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfonyl)-1H-pyrazole-3-carboxamide, C12H6N4Cl2F6O3S
  16. Synthesis and crystal structure of poly[(μ2-nitrato-κ4O,O′:O′,O′′)-nitrato-κO-(μ2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-κ2N:N′)cadmium(II)], C14H14N6O6Cd
  17. Crystal structure of ethyl (Z)-(4-oxo-4-phenylbut-2-en-2-yl)glycinate, C14H17NO3
  18. Halogen bonds in the crystal structure of 5-bromo-3,4′-bipyridine – 1,4-diiodotetrafluorobenzene (2/1), C26H14Br2F4I2N4
  19. Crystal structure of bis(2,2′-bipyridine-κ2N,N′)-tetrakis(μ2-3-(phenylsulfonamido)propanoato-κ2O:O′)-bis(3-(phenylsulfonamido)propanoato-κ2O,O′)digadolinium(III) – 2,2′-bipyridine (1/1), C84H84Gd2N12O24S6
  20. Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ2O:O′)bis(μ2-pyrazin-κ2N:N′)silver(I)], C14H16Ag2N5O8S2
  21. The crystal structure of 1,6-di-tert-butyl-1,1,3,3,4,4,6,6-octamethyl-2,2,5,5-tetrakis (trimethylsilyl)hexasilane, C28H78Si10
  22. Crystal structure of discandium triruthenium tetrasilicide, Sc2Ru3Si4
  23. Crystal structure of poly[(μ2-4-amino-1,5-naphthalenedisulfonato-κ4O,N:O′, N′)bis(μ2-hexamethylenetetramino-κ2N;N′)silver(I)], {C22H30Ag2N9O6S2}n
  24. Crystal structure of diaqua[5,5′-dicarboxy-2,2′-(propane-1,3-diyl)bis(1H-imidazole-4-carboxylato-κ4O,O′,N,N′)]zinc(II) dihydrate, C13H18N4O12Zn
  25. The crystal structure of poly [(μ3-N1,N4-bis(pyridin-3-yl)cyclohexane-1,4-dicarboxamide-κ3-O:N:N′)-(p-toluenesulfonato-κ2O,O′)silver(I)], C25H27Ag1N4O5S
  26. The crystal structure of 1,2-bis(3-bromophenoxy) ethane, C14H12Br2O2
  27. The crystal structure of 4-(pyren-1-yl)butyl-3-nitrobenzoate, C27H21NO4
  28. Crystal structure of bis[(2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylato-κ1O) (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)]nickel(II), C40H60Cl2N4NiO8
  29. The crystal structure of 1,5-dinitro-2,3,4-trichlorobenzene, C6H1Cl3N2O4
  30. The crystal structure of the solid solution of 3,5-dinitropyrazole and 4-chlorine-3,5-dinitropyrazole, C3H1.24Cl0.76N4O4
  31. The cocrystal structure of 4-nitropyrazole — acetic acid (1/1), C5H7N3O4
  32. The crystal structure of propan-2-one O-(2,4,6-trinitrophenyl) oxime, C9H8N4O7
  33. The crystal structure of ethyl 2-(3-(2-ethoxy-2-oxoethyl)benzo[d] thiazol-2(3H)-ylidene)acetate, C15H17NO4S
  34. Crystal structure of (acetic acid-κ1O)-bis(μ2-2-chlorobenzoato-κ2O:O′)-(2-chlorobenzoato-κ1O)-(μ2-hydroxy-κ2O:O)-bis(1,10-phenanthroline-κ2N,N′)dimanganese(II) — methanol (1/1), C48H37Cl3Mn2N4O10
  35. Crystal structure of 3-methyl-2-phenyl-1,8-naphthyridine, C15H12N2
  36. Crystal structure of chlorido-(5-acetyl-2-(5-methylpyridin-2-yl)benzen-1-ido-κ2C,N)-pyridine-κN-palladium(II), C19H17ClN2OPd
  37. Crystal structure of (4-methyl-benzoato-κ2O,O′)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate, C24H45ClN4NiO7
  38. Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ6O6) 1,2,3,4,5-pentamethyl-cyclopenta-2,4-dien-1-yl(potassium, rubidium) — ammonia (1/2), [K0.3Rb0.7(18-crown-6)]Cp*⋅2 NH3, C22H45K0.3N2O6Rb0.7
  39. Crystal structure of (3E,5E)-1-((4-fluorophenyl)sulfonyl)-3,5-bis(3-nitrobenzylidene)piperidin-4-one — dichloromethane (2/1), C51H38Cl2F2N6O14S2
  40. Crystal structure of (E)-N′-((1,6-dihydropyren-1-yl)methylene)isonicotinohydrazide — methanol (1/1), C24H19N3O2
  41. Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ3N,O:O′)-(μ4-hexamethylenetetramino-κ4N:N′:N′′:N′′′)disilver(I)] monohydrate, C12H21Ag2N5O8S2
  42. Crystal structure of bis(acridin-10-ium) 2,5-dihydroxyterephthalate — 2,5-dihydroxyterephthalic acid (1/1), C21H15NO6
  43. The crystal structure of 1,12-diazaperylene, C18H10N2
  44. Crystal structure of 1-(5-(4-chlorophenyl)-3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one, C17H14N2OFCl
  45. Crystal structure of (4aR,6aR,6bR,10S,12aR)-10-acetoxy-1,2,3,4, 4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a, 12b,13,14b-icosahydro-2,2,4a,6b,9,9,12a-heptamethylpicene-6a-carboxylic acid, C32H50O4
  46. The crystal structure of tetrachlorido-bis{1,3-bis(2,6-diisopropylphenyl)-1H-3λ4-imidazol-2-yl}-(μ2-pyrimidine-κ2N:N′)dipalladium(IV) — dichloromethane (1/2), C60H80Cl8N6Pd2
  47. The crystal structure of (E)-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-2-en-1-yl 4-nitrobenzoate, C22H19NO7
  48. Crystal structure of 3-methyl-N-(pyrimidin-5-ylmethyl)pyridin-2-amine, C11H12N4
  49. The crystal structure of 2,5-dichloroterephthalic acid dihydrate, C8H8Cl2O6
  50. The crystal structure of 2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine — dimethylformamide (1/1), C33H28N10O
  51. Crystal structure of N-(adamantan-1-yl)-5-(dimethylamino)naphthalene-1-sulfonamide, C22H28N2O2S
  52. Crystal structure of poly[diaqua-(μ4-4-(3,5-dicarboxy-κ1O-phenoxy)phthalato-κ3O:O′:O′)cadmium(II)], C16H12CdO11
  53. Crystal structure of poly[diaqua-bis(μ2-3-((1H-imidazol-1-yl)methyl)benzoato-κ2N:O)manganese(II)], C22H22MnN4O6
  54. Crystal structure of 9-(3-phenoxyphenyl)-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione, C25H23NO3
  55. The crystal structure of poly[(μ3-2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine-k3N:N′:N′′)-(nitrato-k2O,O)-(nitrato-k1O)zinc(II)] - N,N-dimethylacetamide (1/2), C38H39N13O8Zn
  56. Crystal structure of poly[(μ7-4-(3,5-dicarboxylatophenoxy)phthalato)-(1,10-phenanthroline-κ2N,N′)dizinc(II)], C28H14N2O9Zn2
  57. The crystal structure of methyl 2-(benzylamino)-5-(benzyloxy)benzoate, C22H21NO3
  58. Crystal structure of (1,4,8,11-tetraazacyclotetradecane)palladium(II) tetracyanoplatinate(II), C14H24N8PdPt
  59. Crystal structure of (pyridine-2-carboxylato-κ2N,O)-[2-(2-pyridyl)phenyl-κ2N,C1]palladium(II), C17H12N2O2Pd
  60. Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
  61. Crystal structure of the 2:1 co-crystal 2-[(2-carboxyphenyl)disulfanyl]benzoic acid – 3-bromobenzoic acid, 2(C14H10O4S2)⋅C7H5BrO2
  62. Crystal structure of chlorido-dimethyl-(phenylpiperazine-1-carbodithioato-κ2S,S′)tin(IV), C13H19ClN2S2Sn
  63. Crystal structure of (N-n-butyl, N-methyl-dithiocarbamato-κ2 S,S′)-chlorido-dimethyl-tin(IV), C8H18ClNS2Sn
  64. Crystal structure of (2,2′-bipyridyl)bis(4-bromobenzyl)dibromidotin(IV), C24H20Br4N2Sn
  65. Crystal structure of (2,2′-bipyridyl)bis(4-chlorobenzyl)dichloridotin(IV), C24H20Cl4N2Sn
  66. Crystal structure of N-methyl-N-phenyl(methylsulfanyl)carbothioamide, C9H11NS2
  67. Crystal structure of 4-phenylpiperazin-1-ium (4-phenylpiperazin-1-yl)carbothioylsulfanide, [C10H15N2][C11H13N2S2]
  68. Crystal structure of catena-{di-aqua-sodium [n-butyl(methyl)carbamothioyl]sulfanide}n, [C6H16NNaO2S2]n
  69. Crystal structure of (2-([1,1-bis(hydroxymethyl)-2-oxyethyl]iminomethyl)-5-(n-decyl)phenolato)-dimethyl-tin(IV), C23H39NO5Sn
  70. Crystal structure of 4-chloro-N′-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylidene]benzohydrazide – a Z′ = 3 structure, C16H15ClN2O3
https://doi.org/10.1515/ncrs-2019-0390
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Artikel in diesem Heft

  1. Frontmatter
  2. Crystal structure of [aqua[2,2′-(1,2-phenylene)bis(1H-imidazole-4-carboxylato-5-carboxy)-κ4N3,N3′,O4,O4′] zinc(II)] monohydrate, C16H10N4O9Zn⋅H2O
  3. Crystal structure of ethyl 3-(4-methoxyphenyl)-5-methylcarbamoyl-1H-pyrazole-4-carboxylate, C15H17N3O4
  4. 7-(4-Fluorobenzylidene)-3-(4-fluorophenyl)-N-phenyl-3,3a,4,5,6,7-hexahydro-2H-indazole-2-carbothioamide–dimethylformamide (2/1), C27H23F2N3S, 0.5(C3H7NO)
  5. Crystal structure of 4,4′-(hydrazonomethylene)diphenol dihydrate, C13H16N2O4
  6. Crystal structure of 4-methoxyphenyl-3-phenylpropiolate, C16H12O3
  7. Crystal Structure of tris(tetrakis{1-vinyl-1H-imidazole-κN}copper(II)) bis[tri-μ2-bromido-tetrabromido-bis(1-vinyl-1H-imidazole-κN)tetracopper(I)], C80H96N32Cu11Br14
  8. Crystal structure of (E)-2-(3,6-bis(diethylamino)-9H-xanthen-9-yl)-N′-(quinoxalin-2-ylmethylene)benzohydrazide, C37H36N6O2
  9. Crystal structure of 4-(1-phenylimidazo[1,5-a]pyridin-3-yl)benzoic acid (C20H14N2O2)
  10. Crystal structure of 3-fluoro-3-methyl-1-((2-nitrophenyl)sulfonyl)-5,5-diphenylpiperidine, C24H23FN2O4S
  11. Crystal structure of dimethyl 3,12-dibenzyl-6,10-diphenyl-3,12-diazapentacyclo [6.3.1.02.7.04.11.05.9]-dodecane-7,11-dicarboxylate — acetone (2/1), C40H38N2O2 ⋅ 0.5C3H6O
  12. Crystal structure of poly[(μ2-2-(1H-1,2,4-triazol-1-yl)benzoato-κ4O:O′:N:N′)silver(I)] monohydrate, C9H8AgO3N3
  13. Crystal structure of poly[(μ2-9H-carbazole-3,6-dicarboxylate-κ4O1,O2:O3,O4)(μ2-1,3-di(pyridin-4-yl)propane-κ2N:N′)cadmium(II)]monohydrate, C27H23N3O5Cd
  14. The synthesis and crystal structure of bis(2-(benzo[d]thiazol-2-yl)-5-methylbenzen-1-ido-κ2C,N)-(N,N′-diethyldithiocarbamato-κ2S,S′)iridium(III), C33H30N3S4Ir
  15. The crystal structure of 5-amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-4-(trifluoromethylsulfonyl)-1H-pyrazole-3-carboxamide, C12H6N4Cl2F6O3S
  16. Synthesis and crystal structure of poly[(μ2-nitrato-κ4O,O′:O′,O′′)-nitrato-κO-(μ2-1,4-bis((1H-imidazol-1-yl)methyl)benzene-κ2N:N′)cadmium(II)], C14H14N6O6Cd
  17. Crystal structure of ethyl (Z)-(4-oxo-4-phenylbut-2-en-2-yl)glycinate, C14H17NO3
  18. Halogen bonds in the crystal structure of 5-bromo-3,4′-bipyridine – 1,4-diiodotetrafluorobenzene (2/1), C26H14Br2F4I2N4
  19. Crystal structure of bis(2,2′-bipyridine-κ2N,N′)-tetrakis(μ2-3-(phenylsulfonamido)propanoato-κ2O:O′)-bis(3-(phenylsulfonamido)propanoato-κ2O,O′)digadolinium(III) – 2,2′-bipyridine (1/1), C84H84Gd2N12O24S6
  20. Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ2O:O′)bis(μ2-pyrazin-κ2N:N′)silver(I)], C14H16Ag2N5O8S2
  21. The crystal structure of 1,6-di-tert-butyl-1,1,3,3,4,4,6,6-octamethyl-2,2,5,5-tetrakis (trimethylsilyl)hexasilane, C28H78Si10
  22. Crystal structure of discandium triruthenium tetrasilicide, Sc2Ru3Si4
  23. Crystal structure of poly[(μ2-4-amino-1,5-naphthalenedisulfonato-κ4O,N:O′, N′)bis(μ2-hexamethylenetetramino-κ2N;N′)silver(I)], {C22H30Ag2N9O6S2}n
  24. Crystal structure of diaqua[5,5′-dicarboxy-2,2′-(propane-1,3-diyl)bis(1H-imidazole-4-carboxylato-κ4O,O′,N,N′)]zinc(II) dihydrate, C13H18N4O12Zn
  25. The crystal structure of poly [(μ3-N1,N4-bis(pyridin-3-yl)cyclohexane-1,4-dicarboxamide-κ3-O:N:N′)-(p-toluenesulfonato-κ2O,O′)silver(I)], C25H27Ag1N4O5S
  26. The crystal structure of 1,2-bis(3-bromophenoxy) ethane, C14H12Br2O2
  27. The crystal structure of 4-(pyren-1-yl)butyl-3-nitrobenzoate, C27H21NO4
  28. Crystal structure of bis[(2-(4-chlorophenyl)-5-methyl-1,3-dioxane-5-carboxylato-κ1O) (5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)]nickel(II), C40H60Cl2N4NiO8
  29. The crystal structure of 1,5-dinitro-2,3,4-trichlorobenzene, C6H1Cl3N2O4
  30. The crystal structure of the solid solution of 3,5-dinitropyrazole and 4-chlorine-3,5-dinitropyrazole, C3H1.24Cl0.76N4O4
  31. The cocrystal structure of 4-nitropyrazole — acetic acid (1/1), C5H7N3O4
  32. The crystal structure of propan-2-one O-(2,4,6-trinitrophenyl) oxime, C9H8N4O7
  33. The crystal structure of ethyl 2-(3-(2-ethoxy-2-oxoethyl)benzo[d] thiazol-2(3H)-ylidene)acetate, C15H17NO4S
  34. Crystal structure of (acetic acid-κ1O)-bis(μ2-2-chlorobenzoato-κ2O:O′)-(2-chlorobenzoato-κ1O)-(μ2-hydroxy-κ2O:O)-bis(1,10-phenanthroline-κ2N,N′)dimanganese(II) — methanol (1/1), C48H37Cl3Mn2N4O10
  35. Crystal structure of 3-methyl-2-phenyl-1,8-naphthyridine, C15H12N2
  36. Crystal structure of chlorido-(5-acetyl-2-(5-methylpyridin-2-yl)benzen-1-ido-κ2C,N)-pyridine-κN-palladium(II), C19H17ClN2OPd
  37. Crystal structure of (4-methyl-benzoato-κ2O,O′)-(5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane-κ4N,N′,N′′,N′′′)nickel(II) perchlorate monohydrate, C24H45ClN4NiO7
  38. Crystal structure of (1,4,7,10,13,16-hexaoxacyclooctadecane-κ6O6) 1,2,3,4,5-pentamethyl-cyclopenta-2,4-dien-1-yl(potassium, rubidium) — ammonia (1/2), [K0.3Rb0.7(18-crown-6)]Cp*⋅2 NH3, C22H45K0.3N2O6Rb0.7
  39. Crystal structure of (3E,5E)-1-((4-fluorophenyl)sulfonyl)-3,5-bis(3-nitrobenzylidene)piperidin-4-one — dichloromethane (2/1), C51H38Cl2F2N6O14S2
  40. Crystal structure of (E)-N′-((1,6-dihydropyren-1-yl)methylene)isonicotinohydrazide — methanol (1/1), C24H19N3O2
  41. Crystal structure of poly[aqua(μ2-2-amino-1,4-benzenedisulfonato-κ3N,O:O′)-(μ4-hexamethylenetetramino-κ4N:N′:N′′:N′′′)disilver(I)] monohydrate, C12H21Ag2N5O8S2
  42. Crystal structure of bis(acridin-10-ium) 2,5-dihydroxyterephthalate — 2,5-dihydroxyterephthalic acid (1/1), C21H15NO6
  43. The crystal structure of 1,12-diazaperylene, C18H10N2
  44. Crystal structure of 1-(5-(4-chlorophenyl)-3-(2-fluorophenyl)-4,5-dihydro-1H-pyrazol-1-yl)ethan-1-one, C17H14N2OFCl
  45. Crystal structure of (4aR,6aR,6bR,10S,12aR)-10-acetoxy-1,2,3,4, 4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a, 12b,13,14b-icosahydro-2,2,4a,6b,9,9,12a-heptamethylpicene-6a-carboxylic acid, C32H50O4
  46. The crystal structure of tetrachlorido-bis{1,3-bis(2,6-diisopropylphenyl)-1H-3λ4-imidazol-2-yl}-(μ2-pyrimidine-κ2N:N′)dipalladium(IV) — dichloromethane (1/2), C60H80Cl8N6Pd2
  47. The crystal structure of (E)-4-(7-methoxy-2-oxo-2H-chromen-8-yl)-2-methylbut-2-en-1-yl 4-nitrobenzoate, C22H19NO7
  48. Crystal structure of 3-methyl-N-(pyrimidin-5-ylmethyl)pyridin-2-amine, C11H12N4
  49. The crystal structure of 2,5-dichloroterephthalic acid dihydrate, C8H8Cl2O6
  50. The crystal structure of 2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine — dimethylformamide (1/1), C33H28N10O
  51. Crystal structure of N-(adamantan-1-yl)-5-(dimethylamino)naphthalene-1-sulfonamide, C22H28N2O2S
  52. Crystal structure of poly[diaqua-(μ4-4-(3,5-dicarboxy-κ1O-phenoxy)phthalato-κ3O:O′:O′)cadmium(II)], C16H12CdO11
  53. Crystal structure of poly[diaqua-bis(μ2-3-((1H-imidazol-1-yl)methyl)benzoato-κ2N:O)manganese(II)], C22H22MnN4O6
  54. Crystal structure of 9-(3-phenoxyphenyl)-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione, C25H23NO3
  55. The crystal structure of poly[(μ3-2,4,6-tris[4-(1H-imidazol-1-yl)phenyl]-1,3,5-triazine-k3N:N′:N′′)-(nitrato-k2O,O)-(nitrato-k1O)zinc(II)] - N,N-dimethylacetamide (1/2), C38H39N13O8Zn
  56. Crystal structure of poly[(μ7-4-(3,5-dicarboxylatophenoxy)phthalato)-(1,10-phenanthroline-κ2N,N′)dizinc(II)], C28H14N2O9Zn2
  57. The crystal structure of methyl 2-(benzylamino)-5-(benzyloxy)benzoate, C22H21NO3
  58. Crystal structure of (1,4,8,11-tetraazacyclotetradecane)palladium(II) tetracyanoplatinate(II), C14H24N8PdPt
  59. Crystal structure of (pyridine-2-carboxylato-κ2N,O)-[2-(2-pyridyl)phenyl-κ2N,C1]palladium(II), C17H12N2O2Pd
  60. Crystal structure of (cyclohexane-1,4-diammonium) 4-[(4-carboxylatophenyl)disulfanyl]benzoate dimethylsulphoxide hydrate (1/1/1/1), [C6H16N2]2+[C14H8O4S2]2−⋅C2H6OS⋅H2O
  61. Crystal structure of the 2:1 co-crystal 2-[(2-carboxyphenyl)disulfanyl]benzoic acid – 3-bromobenzoic acid, 2(C14H10O4S2)⋅C7H5BrO2
  62. Crystal structure of chlorido-dimethyl-(phenylpiperazine-1-carbodithioato-κ2S,S′)tin(IV), C13H19ClN2S2Sn
  63. Crystal structure of (N-n-butyl, N-methyl-dithiocarbamato-κ2 S,S′)-chlorido-dimethyl-tin(IV), C8H18ClNS2Sn
  64. Crystal structure of (2,2′-bipyridyl)bis(4-bromobenzyl)dibromidotin(IV), C24H20Br4N2Sn
  65. Crystal structure of (2,2′-bipyridyl)bis(4-chlorobenzyl)dichloridotin(IV), C24H20Cl4N2Sn
  66. Crystal structure of N-methyl-N-phenyl(methylsulfanyl)carbothioamide, C9H11NS2
  67. Crystal structure of 4-phenylpiperazin-1-ium (4-phenylpiperazin-1-yl)carbothioylsulfanide, [C10H15N2][C11H13N2S2]
  68. Crystal structure of catena-{di-aqua-sodium [n-butyl(methyl)carbamothioyl]sulfanide}n, [C6H16NNaO2S2]n
  69. Crystal structure of (2-([1,1-bis(hydroxymethyl)-2-oxyethyl]iminomethyl)-5-(n-decyl)phenolato)-dimethyl-tin(IV), C23H39NO5Sn
  70. Crystal structure of 4-chloro-N′-[(1E)-(3-ethoxy-2-hydroxyphenyl)methylidene]benzohydrazide – a Z′ = 3 structure, C16H15ClN2O3
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