Information card for entry 2241569

Structure parameters

• Chemical name: 3,3-Dimethyl-1-(2-phenyl-1<i>H</i>-indol-3-yl)butan-1-one
• Formula: C20 H21 N O
• Calculated formula: C20 H21 N O
• SMILES: c12ccccc1c(c(c1ccccc1)[nH]2)C(=O)CC(C)(C)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: 23.3305 ± 0.0016 Å
• b: 23.3305 ± 0.0016 Å
• c: 15.3681 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7244.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes