Information card for entry 2243778

Structure parameters

• Chemical name: 3-Cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate
• Formula: C100 H88.32 N8 O12.16 S4
• Calculated formula: C100 H88 N8 O12.16 S4
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hydroxy-2-(4-methylphenyl)-6-oxo-<i>N</i>-phenyl-4-(thiophen-2-yl)cyclohexane-1-carboxamide 0.04-hydrate
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Akkurt, Mehmet; Huseynov, Elnur Z.; Khalilov, Ali N.; Akobirshoeva, Anzurat A.; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 366 - 371
• a: 12.049 ± 0.002 Å
• b: 20.223 ± 0.004 Å
• c: 9.1743 ± 0.0018 Å
• α: 90°
• β: 100.91 ± 0.03°
• γ: 90°
• Cell volume: 2195.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes