Information card for entry 2227231

Structure parameters

• Chemical name: 2-Amino-6-(2,4-dichlorophenyl)-4-oxo-3,5-diphenylcyclohex-2-enecarbonitrile
• Formula: C25 H18 Cl2 N2 O
• Calculated formula: C25 H18 Cl2 N2 O
• SMILES: [C@@H]1(C#N)C(=C(c2ccccc2)C(=O)[C@@H](c2ccccc2)[C@@H]1c1ccc(cc1Cl)Cl)N.[C@H]1(C#N)C(=C(c2ccccc2)C(=O)[C@H](c2ccccc2)[C@H]1c1ccc(cc1Cl)Cl)N
• Title of publication: 2-Amino-6-(2,4-dichlorophenyl)-4-oxo-3,5-diphenylcyclohex-2-enecarbonitrile
• Authors of publication: Ali, A. Jahubar; Athimoolam, S.; Bahadur, S. Asath; Raja, V. P. Alex
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2593
• a: 10.865 ± 0.0009 Å
• b: 14.001 ± 0.0003 Å
• c: 14.3021 ± 0.0006 Å
• α: 90°
• β: 94.697 ± 0.01°
• γ: 90°
• Cell volume: 2168.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0608
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes