Information card for entry 7216031

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(n2c3c(cc2c2ccccc2)C(=O)CC(C3)(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: 7.892 ± 0.005 Å
• b: 10.861 ± 0.006 Å
• c: 10.786 ± 0.006 Å
• α: 90°
• β: 109.986 ± 0.008°
• γ: 90°
• Cell volume: 868.8 ± 0.9 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0723
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7203396
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No