Information card for entry 2013774

Structure parameters

• Chemical name: 6,6-dimethyl-1,2-diphenyl-4,5,6,7-tetrahydro-1H-indol-4-one
• Formula: C22 H21 N O
• Calculated formula: C22 H21 N O
• SMILES: n1(c(cc2C(=O)CC(Cc12)(C)C)c1ccccc1)c1ccccc1
• 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: 9.315 ± 0.005 Å
• b: 9.793 ± 0.005 Å
• c: 11.048 ± 0.006 Å
• α: 81.362 ± 0.009°
• β: 65.691 ± 0.007°
• γ: 77.999 ± 0.008°
• Cell volume: 896 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0522
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes