Information card for entry 2233048

Structure parameters

• Chemical name: 2-Benzyl-6-chloro-1-(4-methylphenyl)-1<i>H</i>-indole-3-carbonitrile
• Formula: C23 H17 Cl N2
• Calculated formula: C23 H17 Cl N2
• SMILES: Clc1cc2n(c(c(c2cc1)C#N)Cc1ccccc1)c1ccc(cc1)C
• Title of publication: 2-Benzyl-6-chloro-1-(4-methylphenyl)-1<i>H</i>-indole-3-carbonitrile
• Authors of publication: Yan, Qiao; Qi, Xiuxiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3388
• a: 10.0003 ± 0.001 Å
• b: 9.8565 ± 0.0008 Å
• c: 18.539 ± 0.002 Å
• α: 90°
• β: 93.926 ± 0.009°
• γ: 90°
• Cell volume: 1823.1 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0841
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 0.846
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes