Information card for entry 2012112

Structure parameters

• Common name: isonipecotic acid
• Chemical name: 4-piperidinecarboxylic acid
• Formula: C6 H13 N O3
• Calculated formula: C6 H13 N O3
• SMILES: C(=O)(C1CC[NH2+]CC1)[O-].O
• Title of publication: Zwitterionic 4-piperidinecarboxylic acid monohydrate
• Authors of publication: Delgado, Gerzon; Mora, Asiloé J.; Bahsas, Ali
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: 965 - 967
• a: 11.9647 ± 0.0011 Å
• b: 8.3276 ± 0.0007 Å
• c: 7.6054 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 757.78 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes