Information card for entry 2017529

Structure parameters

• Chemical name: 3-benzoylmethyl-3-hydroxyindolin-2-one
• Formula: C16 H13 N O3
• Calculated formula: C16 H13 N O3
• SMILES: N1C(=O)C(c2ccccc12)(O)CC(=O)c1ccccc1
• 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: 13.876 ± 0.003 Å
• b: 5.7725 ± 0.0008 Å
• c: 16.28 ± 0.003 Å
• α: 90°
• β: 107.799 ± 0.016°
• γ: 90°
• Cell volume: 1241.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes