Information card for entry 2013772

Structure parameters

• Chemical name: 2-(4-chlorophenyl)-1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro- 1H-indol-4-one
• Formula: C22 H19 Cl F N O
• Calculated formula: C22 H19 Cl F N O
• SMILES: Clc1ccc(c2n(c3CC(CC(=O)c3c2)(C)C)c2ccc(F)cc2)cc1
• Title of publication: An analysis of C—H···O and C—H···π interactions in three substituted 4-ketotetrahydroindoles
• Authors of publication: Choudhury, A. R; Nagarajan, K.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o219 - o222
• a: 9.246 ± 0.003 Å
• b: 10.228 ± 0.004 Å
• c: 11.177 ± 0.004 Å
• α: 80.529 ± 0.006°
• β: 86.335 ± 0.007°
• γ: 65.12 ± 0.006°
• Cell volume: 945.8 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0719
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1182
• 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