Information card for entry 2231868

Structure parameters

• Chemical name: 4-Aminopyridinium <i>cis</i>-2-carboxycyclohexane-1-carboxylate
• Formula: C13 H18 N2 O4
• Calculated formula: C13 H18 N2 O4
• SMILES: O=C([O-])[C@@H]1[C@@H](CCCC1)C(=O)O.[nH+]1ccc(N)cc1.O=C([O-])[C@H]1[C@H](CCCC1)C(=O)O.[nH+]1ccc(N)cc1
• Title of publication: 4-Aminopyridinium <i>cis</i>-2-carboxycyclohexane-1-carboxylate
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2794
• a: 12.1359 ± 0.0003 Å
• b: 9.8351 ± 0.0003 Å
• c: 11.185 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1335.02 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0369
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes