Information card for entry 2013773

Structure parameters

• Chemical name: 1-(4-fluorophenyl)-2-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro- 1H-indol-4-one
• Formula: C23 H22 F N O2
• Calculated formula: C23 H22 F N O2
• SMILES: Fc1ccc(n2c(cc3C(=O)CC(Cc23)(C)C)c2ccc(OC)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: 10.112 ± 0.002 Å
• b: 19.073 ± 0.004 Å
• c: 11.287 ± 0.003 Å
• α: 90°
• β: 116.348 ± 0.003°
• γ: 90°
• Cell volume: 1950.7 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes