Information card for entry 2231857

Structure parameters

• Chemical name: (<i>S</i>)-5-Oxo-<i>N</i>-phenylpyrrolidine-2-carboxamide
• Formula: C11 H12 N2 O2
• Calculated formula: C11 H12 N2 O2
• SMILES: c1(ccccc1)NC(=O)[C@@H]1CCC(=O)N1
• Title of publication: (<i>S</i>)-5-Oxo-<i>N</i>-phenylpyrrolidine-2-carboxamide
• Authors of publication: Qin, Wei-Yan; Liu, Bo; Ma, Jing; Wang, Hui-Juan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2763
• a: 4.919 ± 0.003 Å
• b: 9.995 ± 0.007 Å
• c: 10.382 ± 0.007 Å
• α: 90°
• β: 99.05 ± 0.03°
• γ: 90°
• Cell volume: 504.1 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes