Information card for entry 2213625

Structure parameters

• Chemical name: 1-(4-Nitrophenyl)pyrrolidine-2-carboxamide
• Formula: C11 H13 N3 O3
• Calculated formula: C11 H13 N3 O3
• SMILES: O=C(N)C1N(CCC1)c1ccc(N(=O)=O)cc1
• Title of publication: 1-(4-Nitrophenyl)pyrrolidine-2-carboxamide
• Authors of publication: Liu, Wei; Guo, Yan-Ling; Han, Cong; Cheng, Shao-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2778 - o2779
• a: 9.4711 ± 0.0014 Å
• b: 13.1959 ± 0.0016 Å
• c: 17.773 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2221.3 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.092
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes