Information card for entry 2208833

Structure parameters

• Chemical name: 3-Benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
• Formula: C33 H26 N2 O2
• Calculated formula: C33 H26 N2 O2
• SMILES: N#CC1([C@@H]([C@H]([C@@](O)(C[C@@H]1c1ccccc1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C#N.N#CC1([C@H]([C@@H]([C@](O)(C[C@H]1c1ccccc1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C#N
• Title of publication: 3-Benzoyl-4-hydroxy-2,4,6-triphenylcyclohexane-1,1-dicarbonitrile
• Authors of publication: Liang-Ce Rong; Xiao-Yue Li; Fang Yang; Hai-Ying Wang; Da-Qing Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1766 - o1767
• a: 10.996 ± 0.002 Å
• b: 12.017 ± 0.002 Å
• c: 12.109 ± 0.002 Å
• α: 89.95 ± 0.004°
• β: 67.15 ± 0.003°
• γ: 67.821 ± 0.003°
• Cell volume: 1345.3 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes