Information card for entry 2210991

Structure parameters

• Chemical name: 3-Benzoyl-4-hydroxy-2H-isoquinolin-1-one
• Formula: C16 H11 N O3
• Calculated formula: C16 H11 N O3
• SMILES: c1(=O)c2ccccc2c(c(C(=O)c2ccccc2)[nH]1)O
• Title of publication: 3-Benzoyl-4-hydroxyisoquinolin-1(2<i>H</i>)-one
• Authors of publication: Brito-Arias, Marco; Castillo-Juárez, Karla; Molins, Elies
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5261 - o5262
• a: 5.951 ± 0.003 Å
• b: 17.803 ± 0.006 Å
• c: 12.018 ± 0.002 Å
• α: 90°
• β: 102.39 ± 0.03°
• γ: 90°
• Cell volume: 1243.6 ± 0.8 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0888
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes