Information card for entry 2241570

Structure parameters

• Chemical name: 3-Benzoyl-2-phenyl-1<i>H</i>-indole
• Formula: C21 H15 N O
• Calculated formula: C21 H15 N O
• SMILES: c12ccccc1c(c(c1ccccc1)[nH]2)C(=O)c1ccccc1
• Title of publication: Crystal structures of four indole derivatives with a phenyl substituent at the 2-position and a carbonyl group at the 3-position: the <i>C</i>(6) N—H···O chain remains the same, but the weak reinforcing interactions are different
• Authors of publication: Kerr, Jamie R.; Trembleau, Laurent; Storey, John M. D.; Wardell, James L.; Harrison, William T. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 363 - 369
• a: 14.5065 ± 0.001 Å
• b: 11.7911 ± 0.0009 Å
• c: 18.6961 ± 0.0013 Å
• α: 90°
• β: 107.782 ± 0.002°
• γ: 90°
• Cell volume: 3045.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1179
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1896
• Weighted residual factors for all reflections included in the refinement: 0.2154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes