Information card for entry 2224145

Structure parameters

• Chemical name: 3-Hydroxy-3-phenylisoindolin-1-one 0.33-hydrate
• Formula: C14 H11.666 N O2.333
• Calculated formula: C14 H11.6667 N O2.33333
• SMILES: OC1(NC(=O)c2ccccc12)c1ccccc1.O
• Title of publication: 3-Hydroxy-3-phenylisoindolin-1-one 0.33-hydrate
• Authors of publication: Liu, Shan; Zhang, Xiao-Li; Zhang, Wen-Hong; Zhu, Hong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3011
• a: 11.709 ± 0.002 Å
• b: 12.621 ± 0.003 Å
• c: 14.572 ± 0.003 Å
• α: 67.84 ± 0.03°
• β: 74.65 ± 0.03°
• γ: 64.54 ± 0.03°
• Cell volume: 1787.1 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1343
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes