Information card for entry 2105574

Structure parameters

• Chemical name: 3-hydroxy-3-phenyl-1-isoindolone
• Formula: C17 H17 N O2
• Calculated formula: C17 H17 N O2
• SMILES: CCCN1C(=O)c2c([C@@]1(O)c1ccccc1)cccc2
• Title of publication: Pseudoacids. II. 2-Acylbenzoic Acid Derivatives
• Authors of publication: Valente, E. J.; Martin, S. B.; Sullivan, L. D.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 264 - 276
• a: 8.662 ± 0.004 Å
• b: 9.551 ± 0.007 Å
• c: 17.649 ± 0.014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1460.1 ± 1.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections: 0.1297
• Weighted residual factors for significantly intense reflections: 0.1131
• Goodness-of-fit parameter for all reflections: 0.652
• Goodness-of-fit parameter for significantly intense reflections: 1.211
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No