Home The crystal structure of valinyl-N-ium-4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl trifluoroacetate
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The crystal structure of valinyl-N-ium-4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl trifluoroacetate

  • Richa Hu ORCID logo , Changzhou Liao , Yao Tian , Junkai Li EMAIL logo and Zhigang Zeng ORCID logo EMAIL logo
Published/Copyright: January 15, 2024
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Zeitschrift für Kristallographie - New Crystal Structures
From the journal Zeitschrift für Kristallographie - New Crystal Structures Volume 239 Issue 2

Abstract

C18H18N2O3S⋅C2HF3O2, monoclinic, P21 (no. 4), a = 6.0979(2) Å, b = 32.3052(9) Å, c = 11.0805(3) Å, β = 99.5620(10)°, V = 2152.46(11) Å3, Z = 4, R gt (F) = 0.0570, wR ref (F2) = 0.1470, T = 200(1) K.

CCDC no.: 2298098

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 × 0.06 × 0.05 mm
Wavelength: Ga Kα radiation (1.34139 Å)
μ: 1.22 mm−1
Diffractometer, scan mode: Bruker D8 Venture Photon III, φ and ω
θmax, completeness: 57.1°, 99 %
N(hkl)measured, N(hkl)unique, Rint: 62,518, 8248, 0.058
Criterion for Iobs, N(hkl)gt: Iobs > 2σ(Iobs), 6216
N(param)refined: 629
Programs: Bruker [1], Olex2 [2], SHELX [3, 4]
Table 2:

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

Atom x y z Uiso*/Ueq
C1 −0.6370 (14) 0.4383 (3) 0.3581 (7) 0.109 (3)
H1A −0.661656 0.437693 0.268459 0.164*
H1B −0.671080 0.465978 0.386058 0.164*
H1C −0.734077 0.417927 0.388303 0.164*
C2 −0.3363 (13) 0.3856 (2) 0.3607 (7) 0.090 (2)
H2A −0.407677 0.363856 0.402350 0.134*
H2B −0.174582 0.381919 0.378000 0.134*
H2C −0.387911 0.383738 0.272309 0.134*
C3 −0.3967 (10) 0.42789 (18) 0.4068 (5) 0.0646 (14)
H3 −0.301684 0.449019 0.374346 0.077*
C4 −0.3483 (9) 0.43032 (16) 0.5477 (5) 0.0524 (12)
H4 −0.455171 0.412195 0.582555 0.063*
C5 −0.1138 (9) 0.41653 (16) 0.5952 (4) 0.0488 (11)
C6 0.1010 (8) 0.35709 (16) 0.6596 (5) 0.0559 (13)
C7 0.2411 (10) 0.36888 (17) 0.7624 (6) 0.0652 (15)
H7 0.203605 0.391312 0.810548 0.078*
C8 0.4411 (10) 0.34750 (17) 0.7962 (6) 0.0649 (14)
H8 0.541570 0.355743 0.867004 0.078*
C9 0.4933 (9) 0.31451 (18) 0.7273 (6) 0.0618 (14)
C10 0.3475 (10) 0.30325 (19) 0.6235 (6) 0.0700 (16)
H10 0.382456 0.280463 0.575958 0.084*
C11 0.1509 (10) 0.32478 (19) 0.5878 (6) 0.0717 (16)
H11 0.052607 0.317391 0.515284 0.086*
C12 0.6974 (9) 0.29010 (18) 0.7656 (5) 0.0634 (14)
C13 0.7959 (10) 0.25967 (18) 0.6986 (6) 0.0692 (15)
H13 0.745194 0.250445 0.617403 0.083*
C14 0.9774 (10) 0.24685 (19) 0.7762 (7) 0.0735 (17)
C15a 1.152 (2) 0.2179 (4) 0.7697 (8) 0.082 (2)
C15Ab 1.14 (3) 0.217 (4) 0.751 (5) 0.082 (2)
C16a 1.1643 (13) 0.1890 (2) 0.6744 (7) 0.077 (2)
H16a 1.046981 0.184048 0.608059 0.092*
C16Ab 1.191 (18) 0.201 (3) 0.639 (4) 0.077 (2)
H16Ab 1.179360 0.216467 0.564639 0.092*
C17a 1.369 (2) 0.1688 (4) 0.6896 (15) 0.149 (5)
H17a 1.416212 0.151600 0.629302 0.179*
C17Ab 1.26 (3) 0.160 (3) 0.654 (6) 0.149 (5)
H17Ab 1.239493 0.138549 0.594300 0.179*
C18a 1.4863 (17) 0.1762 (3) 0.7956 (12) 0.116 (4)
H18a 1.622520 0.162513 0.825373 0.139*
C18Ab 1.37 (2) 0.156 (3) 0.766 (6) 0.116 (4)
H18Ab 1.501902 0.139356 0.789229 0.139*
N3 −0.3692 (7) 0.47384 (13) 0.5904 (4) 0.0520 (10)
H3A −0.268109 0.490138 0.561168 0.062*
H3B −0.343279 0.474510 0.673652 0.062*
H3C −0.508780 0.483351 0.562320 0.062*
N4 0.8100 (9) 0.2950 (2) 0.8760 (6) 0.0870 (16)
O1 −0.1092 (6) 0.37611 (11) 0.6254 (4) 0.0617 (9)
O2 0.0470 (6) 0.43798 (10) 0.5979 (3) 0.0538 (8)
O3 0.9896 (8) 0.26727 (16) 0.8848 (5) 0.0893 (13)
S1a 1.3751 (4) 0.21190 (8) 0.8743 (2) 0.0994 (8)
S1Ab 1.250 (5) 0.1846 (11) 0.860 (3) 0.0994 (8)
C19 0.3839 (14) 0.5363 (3) 1.0528 (6) 0.106 (3)
H19A 0.510411 0.552984 1.037077 0.160*
H19B 0.413496 0.507000 1.039178 0.160*
H19C 0.362111 0.540329 1.137631 0.160*
C20 0.1124 (12) 0.59379 (19) 0.9909 (6) 0.0787 (18)
H20A 0.084832 0.596241 1.075296 0.118*
H20B −0.022641 0.601265 0.934157 0.118*
H20C 0.233634 0.612453 0.978879 0.118*
C21 0.1766 (10) 0.54957 (17) 0.9670 (5) 0.0603 (13)
H21 0.052532 0.531409 0.984104 0.072*
C22 0.1968 (8) 0.54331 (14) 0.8300 (4) 0.0455 (11)
H22 0.067792 0.557170 0.778120 0.055*
C23 0.4082 (8) 0.56117 (14) 0.7993 (4) 0.0461 (11)
C24 0.5678 (8) 0.62515 (15) 0.7549 (5) 0.0514 (12)
C25 0.6822 (9) 0.61773 (16) 0.6608 (5) 0.0568 (13)
H25 0.641487 0.595571 0.605229 0.068*
C26 0.8593 (9) 0.64353 (17) 0.6489 (5) 0.0567 (13)
H26 0.942413 0.638636 0.585001 0.068*
C27 0.9177 (8) 0.67652 (15) 0.7292 (5) 0.0546 (12)
C28 0.7980 (9) 0.68237 (16) 0.8233 (5) 0.0583 (13)
H28 0.838036 0.704256 0.879907 0.070*
C29 0.6210 (9) 0.65700 (16) 0.8367 (5) 0.0580 (13)
H29 0.538072 0.661491 0.900879 0.070*
C30 1.1037 (9) 0.70433 (16) 0.7172 (5) 0.0566 (13)
C31 1.2100 (9) 0.73339 (16) 0.8031 (5) 0.0567 (13)
H31 1.178360 0.738967 0.882579 0.068*
C32 1.3649 (9) 0.75133 (16) 0.7479 (5) 0.0569 (13)
C33c 1.536 (2) 0.7819 (4) 0.7905 (9) 0.053 (2)
C33Ad 1.522 (10) 0.7853 (18) 0.764 (4) 0.053 (2)
C34c 1.555 (7) 0.8040 (13) 0.898 (3) 0.088 (4)
H34c 1.459063 0.801682 0.956729 0.105*
C34Ad 1.665 (6) 0.8005 (13) 0.690 (4) 0.0685 (8)
H34Ad 1.647914 0.801054 0.603230 0.082*
C35c 1.744 (2) 0.8314 (4) 0.9050 (8) 0.088 (3)
H35c 1.785017 0.850075 0.971227 0.105*
C35Ad 1.850 (6) 0.8157 (14) 0.781 (4) 0.068 (2)
H35Ad 2.002047 0.812142 0.774832 0.082*
C36c 1.8582 (16) 0.8286 (3) 0.8104 (9) 0.068 (2)
H36c 1.986900 0.844258 0.802902 0.082*
C36Ad 1.776 (9) 0.8354 (18) 0.875 (4) 0.088 (3)
H36Ad 1.842978 0.858810 0.918084 0.105*
N1 1.1896 (8) 0.70468 (17) 0.6161 (5) 0.0732 (14)
N2 0.1935 (6) 0.49881 (12) 0.7985 (3) 0.0452 (9)
H2D 0.193163 0.495897 0.716751 0.054*
H2E 0.069003 0.486892 0.818347 0.054*
H2F 0.316106 0.486247 0.840876 0.054*
O4 0.5799 (6) 0.54281 (10) 0.8032 (3) 0.0584 (9)
O5 0.3799 (5) 0.60135 (10) 0.7698 (3) 0.0551 (9)
O6 1.3588 (7) 0.73483 (13) 0.6341 (4) 0.0720 (11)
S2c 1.7380 (3) 0.79261 (7) 0.7063 (2) 0.0685 (8)
S2Ad 1.541 (7) 0.8101 (13) 0.902 (3) 0.088 (4)
C37 0.8652 (11) 0.4357 (2) 1.0357 (5) 0.0684 (16)
C38 0.7152 (8) 0.44687 (14) 0.9148 (4) 0.0445 (10)
F1 0.8156 (8) 0.39861 (15) 1.0728 (5) 0.1183 (16)
F2 1.0775 (6) 0.43516 (17) 1.0297 (4) 0.1082 (15)
F3 0.8407 (10) 0.4616 (2) 1.1223 (4) 0.146 (2)
O7 0.8143 (5) 0.45581 (11) 0.8292 (3) 0.0523 (8)
O8 0.5164 (6) 0.44606 (12) 0.9170 (4) 0.0676 (10)
C39 0.0802 (9) 0.53702 (15) 0.4982 (5) 0.0510 (12)
C40e 0.137 (3) 0.5637 (6) 0.3935 (16) 0.088 (3)
C40Af 0.104 (4) 0.5605 (7) 0.3812 (18) 0.088 (3)
F4e 0.168 (3) 0.6030 (3) 0.4273 (15) 0.128 (6)
F4Af 0.315 (4) 0.5707 (10) 0.380 (2) 0.156 (12)
F5e −0.016 (3) 0.5623 (9) 0.2970 (15) 0.169 (8)
F5Af −0.025 (5) 0.5927 (6) 0.3650 (18) 0.153 (9)
F6e 0.323 (3) 0.5543 (6) 0.3565 (15) 0.122 (7)
F6Af 0.043 (4) 0.5376 (6) 0.2848 (14) 0.133 (7)
O9 0.2496 (6) 0.52251 (11) 0.5625 (3) 0.0568 (9)
O10 −0.1136 (7) 0.53458 (13) 0.5136 (5) 0.0803 (12)

  1. aOccupancy: 0.932 (4), boccupancy: 0.068 (4), coccupancy: 0.797 (8), doccupancy: 0.203 (8), eoccupancy: 0.55 (2), foccupancy: 0.45 (2).

1 Source of materials

At first, 4-(5-(cyclopenta-1,3-dien-1-yl)isoxazol-3-yl)phenol (0.25 g, 1 mmol) and 2-amino-3-methylbutyric acid (0.38 g, 2 mmol) were stirred well with 10 mL of dichloromethane at room temperature for 8 h. After the reaction, 20 mL of water was added into the resulting mixture. The mixture was extracted with dichloromethane (10 mL × 3). Afterwards, the extract was washed with saturated sodium chloride solution, dried over anhydrous MgSO4 and concentrated to obtain the crude product. The crude product was purified by recrystallization using ethyl acetate to obtain the target compound 4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl valinate. Finally, the target compound (20.0 mg, 0.06 mmol) was dissolved in the mixed solvent of acetone (5 mL) and trifluoroacetic acid (0.01 mL). The solution was filtered and placed in a vial. The crystals were obtained by slow evaporation of the solution at 26 °C within 7 days.

2 Experimental details

Using Olex2 [2], the structure was solved with the XM [3] structure solution program using Dual Space and refined with the XL [4] refinement package.

3 Comment

Isoxazole compounds occupy a significant position in the pesticide market. They have excellent biological activities in weeding [5], pest control [6], and antifungal [7]. Meanwhile, researchers were also conducting in-depth studies on the structures of isoxazoles. For instance, the X-ray crystal structures of copper (II)-isoxazole binary complexes [8], the structures of fluorescent biaryl-substituted isoxazoles [9], the structures of 2-nitroimidazole-3,5-disubstituted isoxazole compounds based on benznidazole [10] and so on. However, there are few studies on the isoxazole structure containing valine molecules.

The asymmetric unit of the title structure contains two organic cations and two trifluoroacetic acid molecules. It indicates that the hydrogen bonding interactions play an important role in the crystal structure. Two cations firstly interact with each other to form a dimer by a pair of N–H⋯O [N2–H2d⋯O2, length 2.989(5) Å, angle 124.9°] hydrogen bonds. At the same time, one cation and one trifluoroacetic acid link with each other by N–H⋯O [N3–H3a⋯O10, length 2.728(6) Å, angle 164.1°]. The other cations also link with each other by N–H⋯O [N2–H2d⋯O9, length 2.799(5) Å, angle 146.8°], forming a stable triangular area finally generating a 2-dimensional hydrogen-bonded layer. All bond lengths and angles are within a reasonable range [11].

Corresponding authors: Junkai Li, Engineering Research Center of Ecology and Agricultural Use of Wetland, Ministry of Education, Hubei Key Laboratory of Waterlogging Disaster and Agricultural Use of Wetland (Yangtze University), College of Agriculture, Yangtze University, Jingzhou, Hubei, 434025 P.R. China, E-mail: ; and Zhigang Zeng, School of Nuclear Technology and Chemistry & Biology, Hubei University of Science and Technology, Xianning, Hubei, 437100 P.R. China, E-mail:

Funding source: Open Fund of Engineering Research Center of Ecology and Agricultural Use of Wetland, Ministry of Education

Award Identifier / Grant number: (KF202106)

Funding source: Natural Science Foundation of Hubei Province of China

Award Identifier / Grant number: (No. 2022CFB008)

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

  2. Research funding: This research was financially support by the Open Fund of Engineering Research Center of Ecology and Agricultural Use of Wetland, Ministry of Education (KF202106) and Natural Science Foundation of Hubei Province of China (No. 2022CFB008).

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

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Received: 2023-10-10
Accepted: 2023-12-30
Published Online: 2024-01-15
Published in Print: 2024-04-25

© 2023 the author(s), published by De Gruyter, Berlin/Boston

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

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  32. The crystal structure of 6-(benzofuran-2-yl)-2-oxo-4,5-diphenyl-3,4-dihydro-2H-pyran-3-carbonitrile, C26H17NO3
  33. Crystal structure of N-(4-bromobenzyl)-3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C18H15BrF2N4O
  34. The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)
  35. The crystal structure of (Z)-4-amino-N′-(1-(4-hydroxyphenyl)propylidene)benzohydrazide, C16H17N3O2
  36. The crystal structure of diethyl 1,4-dihydro-2,6-dimethyl-4-(3-cyanophenyl)-3,5-pyridinedicarboxylate, C20H22N2O4
  37. Crystal structure of 3-(5-((4-(difluoromethoxy)phenyl) sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl) oxetane-3-carboxamide, C17H19F2N3O5S
  38. Crystal structure of 2-((2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-(2-(4-methylpiperazin-1-yl)ethyl)benzamide hydrate, C25H37Cl2N5O6
  39. Crystal structure of 3-(benzo[d]thiazol-2-yl)-5-bromo-2-hydroxybenzaldehyde, C14H8BrNO2S
  40. Crystal structure of 3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C11H10F2N4O
  41. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-isopropyl-1H-imidazol-3-ium hexafluoridophosphate(V), C20H34F12N4P2
  42. Crystal structure of ethyl 5,6-dichloro-2-methyl-2,3-dihydro-1 H-benzo[d]imidazole-2-carboxylate, C11H12Cl2N2O2
  43. The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru
  44. Crystal structure of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3-yl 2,3-dihydroxybenzoate hydrate, C23H26O12·H2O
  45. The crystal structure of (E)-4-amino-N′-(1-(4-fluorophenyl)propylidene)benzohydrazide, C16H16FN3O
  46. The crystal structure of 2′-(9H-carbazol-9-yl)-[1,1′-binaphthalen]-2-amine, C32H22N2
  47. Crystal structure of poly[μ3-diiodido-[μ2-di(1H-pyrazol-1-yl)methane-κ2N,N′)]dicopper(I)], C7H8Cu2I2N4
  48. Crystal structure of 3-amino-N′-hydroxy-1H-pyrazole-4-carboximidamide, C4H7N5O
  49. The crystal structure of 1,3-diacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, C8H10O4N4
  50. Crystal structure of catena-poly[aqua-(μ2-1,4-diazabicyclo[2.2.2]octane-k2N: N′)-bis(sorbato-κ1O)-copper(II), C18H28CuN2O5
  51. Crystal structure of catena-poly[triaqua-(μ2 -1-(4-carboxylatophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ3O,O′:O′′)manganese(II)], C12H12N2O8Mn
  52. The crystal structure of [hexaaquamagnesium(II)] 4-[(pyridine-4-carbonyl)-amino]-phthalate trihydrate, C14H26N2O14Mg
  53. Crystal structure of 1-(p-tolylphenyl)-4-(2-furoyl)-3-methyl-1H-pyrazol-5-ol, C16H14N2O3
  54. The crystal structure of bis(1,4,7,10,13-pentaoxacyclopentadecane)-potassium(I) dichloridocopper(I), C20H40Cl2CuKO10
  55. The crystal structure of tris(tetra-n-butylammonium) hexanitrato-κ2O,O′-lanthanium(III) C48H108N9O18La
https://doi.org/10.1515/ncrs-2023-0443
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Articles in the same Issue

  1. Frontmatter
  2. New Crystal Structures
  3. Solvothermal synthesis and crystal structure of aqua-tris(p-acetamidobenzoate-κ2O,O′)-(2,2′-bipyridine-κ2N,N′)terbium(III) - water - methanol (1/1/1)
  4. Crystal structure of hexaaquazinc(II) catena-poly[bis(1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O,O′)-bis(μ2-1-(3-carboxyphenyl)-5-methyl-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ2O:O′)trizinc(II)] hexahydrate C26H36N4O20Zn2
  5. The crystal structure of valinyl-N-ium-4-(5-(thiophen-2-yl)isoxazol-3-yl)phenyl trifluoroacetate
  6. Crystal structure of bis(3,5-diisopropyl-1H-pyrazol-4-ammonium) tetrafluoroterephthalate, 2[C9H18N3][C8F4O4]
  7. Crystal structure of aqua-octakis(μ3-salicylato)-(1,10-phenanthroline)-(acetonitrile)-dicobalt(II)-trititanium(IV), C70H45N3O25Co2Ti3
  8. Crystal structure of catena-poly[aqua-(μ2-4,4′-diimidazole diphenyl ether-κ2N:N′)-(sulfato-κ1O)-cobalt(II)] – dimethylformamide (2/1), C39H37CoN9O8S
  9. Crystal structure of (5R,8R,9R,10R,12R, 13R,14R,17S)-2-(E-3-fluorobenzylidene)-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, C37H53FO3
  10. Crystal structure of (Z)-4-((4,5,6-trimethoxy-3-oxobenzofuran-2(3H)-ylidene)methyl)phenyl diphenylphosphinate, C30H25O7P
  11. Crystal structure of 3-((5-methylpyridin-2-yl)amino)-1-phenylpropan-1-one, C15H16N2O
  12. The crystal structure of (R)-9-(5-methoxy-2-methyl-2,3-dihydro-1H-cyclopenta[a]naphthalen-1-ylidene)-9H-thioxanthene, C28H22OS
  13. Crystal structure of diaqua-bis[1-(1-(hydroxymethyl)-1H-pyrazol-3-yl)-5-methyl-1H-1,2,3-triazole-4-carboxylato-κ2N,O)] manganese(II), C16H20MnN10O8
  14. The crystal structure of t-butyl 7-[4-(4-fluorophenyl)-2-[(methanesulfonyl)(methyl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate, C26H36FN3O6S
  15. The crystal structure of samarium sulfate pentahydrate, Sm2(SO4)3(H2O)5
  16. The crystal structure of [triaqua-(8-carboxymethoxy-quinoline-2-carboxylate-κ 4 N,O,O,O)-zinc(II)] monohydrate, C12H15NO9Zn
  17. The crystal structure of 2,3-difluoro-11H-benzo-[4,5]imidazo[2,1-a]isoindol-11-one, C14H6F2N2O
  18. The crystal structure of 2,3-di(9H-carbazol-9-yl)-9H-fluoren-9-one, C37H22N2O
  19. The crystal structure of 5-(2-chloro-3-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)-10,11-dihydro-5H-dibenzo[b,f]azepine, C40H39ClN2
  20. Crystal structure of 2-bromo-1-hydroxy-3-(3-methylbut-2-enyloxy)-9H-xanthen-9-one, C18H15BrO4
  21. Crystal structure of bis(μ2-benzenesulfonato-κ2O:O′)-bis(μ2-6,6′-((ethane-1,2-diylbis(azaneylylidene))bis(methaneylylidene))-bis(2-methoxyphenolato-κ6O,O′:O′,N,N′,O′′:O′′,O′′′))disodium(I)dicopper(II)
  22. The crystal structure of (E)-1,2-bis(benzo[e][1,2]azaborinin-2(1H)-yl)ethene, C18H16B2N2
  23. Crystal structure of 3-oxo-urs-12-en-28-benzyl ester, C37H52O3
  24. The crystal structure of ethyl (E)-1-chloro-3-(4-chloro-1-methyl-1H-indole-2-carbonyl)-4-oxo-2-phenylcyclooct-2-ene-1-carboxylate, C27H25Cl2NO4
  25. The crystal structure of 4,4′-((5-bromo-2-iodo-1,3-phenylene)bis(oxy))bis(tert-butylbenzene) ─ ethanol (2/1), C26H28BrIO2
  26. Crystal structure of (E)-1-(4-(benzyloxy)-2-hydroxyphenyl)-3-(dimethylamino)prop-2-en-1-one, C18H19NO3
  27. The crystal structure of N1,N3-bis(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)\ propanediamide hydrate, C25H26N6O4, 2(H2O)
  28. The crystal structure of 2,5-bis[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]cyclohexa-2,5-diene-1,4-dione, C28H26N6O4
  29. Crystal structure of 3,4-bis[2-(hydroxymethyl)-pyrrolidin-1-yl] cyclobut-3-ene-1,2-dione hydrate, C14H22N2O5
  30. The crystal structure of 2-(3,4–dichlorobenzyl)-1H-benzimidazole, C14H10Cl2N2
  31. The crystal structure of 2-(2-((4,6-dimethoxypyrimidin-2-yl)oxy)phenyl)-4-(piperidin-1-yl)-5H-chromeno[2,3-d]pyrimidine, C28H27N5O4
  32. The crystal structure of 6-(benzofuran-2-yl)-2-oxo-4,5-diphenyl-3,4-dihydro-2H-pyran-3-carbonitrile, C26H17NO3
  33. Crystal structure of N-(4-bromobenzyl)-3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C18H15BrF2N4O
  34. The crystal structure of the host-guest complex: N′-{5-[2-(2,6-dimethylphenoxy)acetamido]-4-hydroxy-1,6-diphenylhexan-2-yl}-3-methyl-2-(2-oxo-1,3-diazinan-1-yl)butanamide-diethyl ether (2/1)
  35. The crystal structure of (Z)-4-amino-N′-(1-(4-hydroxyphenyl)propylidene)benzohydrazide, C16H17N3O2
  36. The crystal structure of diethyl 1,4-dihydro-2,6-dimethyl-4-(3-cyanophenyl)-3,5-pyridinedicarboxylate, C20H22N2O4
  37. Crystal structure of 3-(5-((4-(difluoromethoxy)phenyl) sulfonyl)-3,4,5,6-tetrahydropyrrolo[3,4-c]pyrrol-2(1H)-yl) oxetane-3-carboxamide, C17H19F2N3O5S
  38. Crystal structure of 2-((2,6-dichloro-4-(3,5-dimethylisoxazol-4-yl)phenyl)amino)-N-(2-(4-methylpiperazin-1-yl)ethyl)benzamide hydrate, C25H37Cl2N5O6
  39. Crystal structure of 3-(benzo[d]thiazol-2-yl)-5-bromo-2-hydroxybenzaldehyde, C14H8BrNO2S
  40. Crystal structure of 3-(difluoromethyl)-1-methyl-N-(pyridin-2-yl)-1H-pyrazole-4-carboxamide, C11H10F2N4O
  41. Crystal structure of 3-(2-ethoxy-2-oxoethyl)-1-isopropyl-1H-imidazol-3-ium hexafluoridophosphate(V), C20H34F12N4P2
  42. Crystal structure of ethyl 5,6-dichloro-2-methyl-2,3-dihydro-1 H-benzo[d]imidazole-2-carboxylate, C11H12Cl2N2O2
  43. The crystal of structure of (OC-6-22)-pentakis(acetonitrile)bromidoruthenium(II)bromide monohydrate, C10H15Br2N5Ru
  44. Crystal structure of (2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(((4aS,5R,6S)-1-oxo-5-vinyl-4,4a,5,6-tetrahydro-1H,3H-pyrano[3,4-c]pyran-6-yl)oxy)tetrahydro-2H-pyran-3-yl 2,3-dihydroxybenzoate hydrate, C23H26O12·H2O
  45. The crystal structure of (E)-4-amino-N′-(1-(4-fluorophenyl)propylidene)benzohydrazide, C16H16FN3O
  46. The crystal structure of 2′-(9H-carbazol-9-yl)-[1,1′-binaphthalen]-2-amine, C32H22N2
  47. Crystal structure of poly[μ3-diiodido-[μ2-di(1H-pyrazol-1-yl)methane-κ2N,N′)]dicopper(I)], C7H8Cu2I2N4
  48. Crystal structure of 3-amino-N′-hydroxy-1H-pyrazole-4-carboximidamide, C4H7N5O
  49. The crystal structure of 1,3-diacetyltetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, C8H10O4N4
  50. Crystal structure of catena-poly[aqua-(μ2-1,4-diazabicyclo[2.2.2]octane-k2N: N′)-bis(sorbato-κ1O)-copper(II), C18H28CuN2O5
  51. Crystal structure of catena-poly[triaqua-(μ2 -1-(4-carboxylatophenyl)-4-oxo-1,4-dihydropyridazine-3-carboxylato-κ3O,O′:O′′)manganese(II)], C12H12N2O8Mn
  52. The crystal structure of [hexaaquamagnesium(II)] 4-[(pyridine-4-carbonyl)-amino]-phthalate trihydrate, C14H26N2O14Mg
  53. Crystal structure of 1-(p-tolylphenyl)-4-(2-furoyl)-3-methyl-1H-pyrazol-5-ol, C16H14N2O3
  54. The crystal structure of bis(1,4,7,10,13-pentaoxacyclopentadecane)-potassium(I) dichloridocopper(I), C20H40Cl2CuKO10
  55. The crystal structure of tris(tetra-n-butylammonium) hexanitrato-κ2O,O′-lanthanium(III) C48H108N9O18La
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