Information card for entry 2017535

Structure parameters

• Chemical name: 3-hydroxy-3-(2-thienylcarbonylmethyl)indolin-2-one
• Formula: C14 H11 N O3 S
• Calculated formula: C14 H11 N O3 S
• SMILES: N1C(=O)C(c2ccccc12)(O)CC(=O)c1sccc1
• 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: 6.5958 ± 0.0007 Å
• b: 7.9577 ± 0.0014 Å
• c: 12.045 ± 0.003 Å
• α: 78.51 ± 0.02°
• β: 76.555 ± 0.013°
• γ: 84.559 ± 0.015°
• Cell volume: 601.8 ± 0.2 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: 0.0672
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes