Information card for entry 2233911

Structure parameters

• Chemical name: 2-(4-Carboxypiperidinium-1-yl)pyridine-3-carboxylate
• Formula: C12 H14 N2 O4
• Calculated formula: C12 H14 N2 O4
• SMILES: O=C(O)C1CC[NH+](c2ncccc2C(=O)[O-])CC1
• Title of publication: 2-(4-Carboxypiperidinium-1-yl)pyridine-3-carboxylate
• Authors of publication: Fan, Ping; Ge, Chunhua; Sun, Mingjun; Li, Weiwei; Shang, Runshan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o913
• a: 7.1094 ± 0.0014 Å
• b: 18.667 ± 0.004 Å
• c: 8.6603 ± 0.0017 Å
• α: 90°
• β: 93.57 ± 0.03°
• γ: 90°
• Cell volume: 1147.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes