Information card for entry 7216030

Structure parameters

• Common name: 1-(4-fluorophenyl)-6, 6-dimethyl-2-phenyl-1, 5, 6, 7- tetrahydro-4H-indol-4-one
• Chemical name: 1-(4-fluorophenyl)-6, 6-dimethyl-2-phenyl-1, 5, 6, 7-tetrahydro-4H-indol-4-one
• Formula: C22 H20 F N O
• Calculated formula: C22 H20 F N O
• SMILES: Fc1ccc(n2c(c3ccccc3)cc3c2CC(CC3=O)(C)C)cc1
• Title of publication: Solvent mediated centric/non-centric polymorph pairs of an indole derivative: Subtle variation of C‒H⋯O hydrogen bonds and C‒H⋯π interactions
• Authors of publication: Choudhury, Angshuman R.; Nagarajan, Kuppuswamy; Guru Row, Tayur N.
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 482
• a: 12.874 ± 0.008 Å
• b: 6.713 ± 0.004 Å
• c: 20.311 ± 0.013 Å
• α: 90°
• β: 94.651 ± 0.01°
• γ: 90°
• Cell volume: 1749.6 ± 1.9 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0457
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203395
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No