Information card for entry 2228828

Structure parameters

• Chemical name: <i>rac</i>-Ammonium <i>cis</i>-2-carboxycyclohexane-1-carboxylate
• Formula: C8 H15 N O4
• Calculated formula: C8 H15 N O4
• SMILES: O=C([O-])[C@H]1[C@H](CCCC1)C(=O)O.[NH4+].O=C([O-])[C@@H]1[C@@H](CCCC1)C(=O)O.[NH4+]
• Title of publication: <i>rac</i>-Ammonium <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: 1
• Pages of publication: o174
• a: 15.4908 ± 0.0013 Å
• b: 5.3475 ± 0.0003 Å
• c: 12.1716 ± 0.0009 Å
• α: 90°
• β: 109.795 ± 0.009°
• γ: 90°
• Cell volume: 948.68 ± 0.13 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0897
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes