Information card for entry 2008285

Structure parameters

• Formula: C12 H15 N O2
• Calculated formula: C12 H15 N O2
• SMILES: c12ccccc1CN(C2=O)[C@H](CO)CC
• Title of publication: A substituted isoindolin-1-one derived from (<i>R</i>)-(‒)-2-amino-1-butanol
• Authors of publication: Kumar, G. Biju; Shah, Amrish C.; Cardin, Christine J.; Trenkle, Markus
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 3
• Pages of publication: IUC9900019
• a: 5.776 ± 0.008 Å
• b: 12.599 ± 0.005 Å
• c: 15.288 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1112.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.056
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.135
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for all reflections: 1
• Goodness-of-fit parameter for significantly intense reflections: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No