Information card for entry 2206772

Structure parameters

• Chemical name: 1-(4-Chlorophenyl)-2,6,6-trimethyl-1,5,6,7-tetrahydro-4H-indol-4-one
• Formula: C17 H18 Cl N O
• Calculated formula: C17 H18 Cl N O
• SMILES: Clc1ccc(n2c(cc3C(=O)CC(Cc23)(C)C)C)cc1
• Title of publication: 1-(4-Chlorophenyl)-2,6,6-trimethyl-1,5,6,7-tetrahydro-4<i>H</i>-indol-4-one
• Authors of publication: Chopra, Deepak; Nagarajan, K.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 9
• Pages of publication: o3089 - o3091
• a: 8.236 ± 0.005 Å
• b: 9.003 ± 0.006 Å
• c: 10.781 ± 0.007 Å
• α: 82.203 ± 0.01°
• β: 85.384 ± 0.011°
• γ: 74.53 ± 0.01°
• Cell volume: 762.5 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes