Information card for entry 2244092

Structure parameters

• Chemical name: 3-Benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
• Formula: C32 H28 N2 O4
• Calculated formula: C32 H28 N2 O4
• SMILES: O=C([C@@H]([C@H]1C([C@](O)([C@@H]([C@H](C1)c1ccccc1)C(=O)c1ccccc1)C)(C#N)C#N)C(=O)c1ccccc1)C.O=C([C@H]([C@@H]1C([C@@](O)([C@H]([C@@H](C1)c1ccccc1)C(=O)c1ccccc1)C)(C#N)C#N)C(=O)c1ccccc1)C
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3-benzoyl-6-(1,3-dioxo-1-phenylbutan-2-yl)-2-hydroxy-2-methyl-4-phenylcyclohexane-1,1-dicarbonitrile
• Authors of publication: Naghiyev, Farid N.; Khrustalev, Victor N.; Dobrokhotova, Ekaterina V.; Akkurt, Mehmet; Khalilov, Ali N.; Bhattarai, Ajaya; Mamedov, İbrahim G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 6
• a: 13.9798 ± 0.0003 Å
• b: 11.8411 ± 0.0002 Å
• c: 15.7406 ± 0.0003 Å
• α: 90°
• β: 91.901 ± 0.002°
• γ: 90°
• Cell volume: 2604.21 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0746
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes