Information card for entry 2235187

Structure parameters

• Chemical name: 2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Formula: C16 H15 N O2
• Calculated formula: C16 H15 N O2
• SMILES: OC1(N(C(=O)c2c1cccc2)Cc1ccccc1)C
• Title of publication: 2-Benzyl-3-hydroxy-3-methyl-2,3-dihydro-1<i>H</i>-isoindol-1-one
• Authors of publication: Wang, Hong-Yao; Yang, Jing-Kui
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1795
• a: 11.093 ± 0.004 Å
• b: 11.604 ± 0.004 Å
• c: 21.226 ± 0.007 Å
• α: 90°
• β: 101.777 ± 0.005°
• γ: 90°
• Cell volume: 2674.8 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes