Information card for entry 2237891

Structure parameters

• Chemical name: 2-(4-Methylphenyl)-3-oxo-4-phenyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-6-carbonitrile
• Formula: C26 H22 N2 O
• Calculated formula: C26 H22 N2 O
• SMILES: Cc1ccc(cc1)N1C[C@@H]2[C@@H](C1=O)[C@@H](c1c(C2)ccc(c1)C#N)c1ccccc1.Cc1ccc(cc1)N1C[C@H]2[C@H](C1=O)[C@H](c1c(C2)ccc(c1)C#N)c1ccccc1
• Title of publication: 2-(4-Methylphenyl)-3-oxo-4-phenyl-2,3,3a,4,9,9a-hexahydro-1<i>H</i>-benzo[<i>f</i>]isoindole-6-carbonitrile
• Authors of publication: Wen, Lei; Hu, Yimin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o652
• a: 25.005 ± 0.006 Å
• b: 5.5023 ± 0.0014 Å
• c: 14.79 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2034.9 ± 0.9 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes