Information card for entry 8102202

Structure parameters

• Chemical name: 2-benzyl-3-hydroxyisoindolin-1-one
• Formula: C15 H13 N O2
• Calculated formula: C15 H13 N O2
• SMILES: O=C1N(C(O)c2c1cccc2)Cc1ccccc1
• Title of publication: Crystal structure of 2-benzyl-3-hydroxyisoindolin-1-one, C15H13NO2
• Authors of publication: Junyan Wang; Dave M. Johnson; Edward R. T. Tiekink
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 25
• a: 12.987 ± 0.002 Å
• b: 7.6913 ± 0.0011 Å
• c: 12.083 ± 0.003 Å
• α: 90°
• β: 96.97 ± 0.004°
• γ: 90°
• Cell volume: 1198 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.049
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No