Information card for entry 2241567

Structure parameters

• Chemical name: 1-(2-Phenyl-1<i>H</i>-indol-3-yl)ethanone
• Formula: C16 H13 N O
• Calculated formula: C16 H13 N O
• SMILES: c12ccccc1c(c(c1ccccc1)[nH]2)C(=O)C
• 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: 7.4136 ± 0.0005 Å
• b: 7.507 ± 0.0005 Å
• c: 10.9519 ± 0.0008 Å
• α: 101.274 ± 0.007°
• β: 92.218 ± 0.006°
• γ: 97.893 ± 0.007°
• Cell volume: 590.74 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes