Information card for entry 1519949

Structure parameters

• Chemical name: 2-pyrrolidinone-5-carboxylic acid
• Formula: C5 H7 N O3
• Calculated formula: C5 H7 N O3
• SMILES: C1(=O)CC[C@H](C(=O)O)N1
• Title of publication: 2-Pyrrolidinone-5-carboxylic acid
• Authors of publication: Callear, Samantha K.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 551
• a: 8.1972 ± 0.001 Å
• b: 14.34 ± 0.002 Å
• c: 14.6661 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1724 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1088
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No