Information card for entry 2012564

Structure parameters

• Chemical name: 1,3-dimethyl-2-oxo-4,6-diphenyl-1,2,3,4-tetrahydropyridine-3-carbonitrile
• Formula: C20 H18 N2 O
• Calculated formula: C20 H18 N2 O1.013
• SMILES: O=C1N(C(=C[C@H]([C@]1(C#N)C)c1ccccc1)c1ccccc1)C.O=C1N(C(=C[C@@H]([C@@]1(C#N)C)c1ccccc1)c1ccccc1)C
• Title of publication: 1,3-Dimethyl-2-oxo-4,6-diphenyl-1,2,3,4-tetrahydropyridine-3-carbonitrile
• Authors of publication: Patel, Urmila H.; Dave, Chaitanya G.; Jotani, Mukesh M.; Shah, Hetal C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o191 - o192
• a: 13.738 ± 0.003 Å
• b: 7.4751 ± 0.0016 Å
• c: 17.1566 ± 0.0018 Å
• α: 90°
• β: 110.117 ± 0.013°
• γ: 90°
• Cell volume: 1654.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes