Information card for entry 2017533

Structure parameters

• Chemical name: 3-[(4-bromobenzoyl)methyl]-3-hydroxyindolin-2-one
• Formula: C16 H12 Br N O3
• Calculated formula: C16 H12 Br N O3
• SMILES: N1C(=O)C(c2ccccc12)(O)CC(=O)c1ccc(Br)cc1
• Title of publication: Hydrogen-bonding patterns in 3-alkyl-3-hydroxyindolin-2-ones
• Authors of publication: Becerra, Diana; Insuasty, Braulio; Cobo, Justo; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o79 - o86
• a: 7.016 ± 0.003 Å
• b: 7.7349 ± 0.0012 Å
• c: 13.052 ± 0.006 Å
• α: 99.69 ± 0.03°
• β: 101.51 ± 0.04°
• γ: 96.7 ± 0.03°
• Cell volume: 675.8 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes