Information card for entry 2233950

Structure parameters

• Common name: isonipecotamide hydrogen cyclohexane-1,2-dicarboxylate
• Chemical name: <i>rac</i>-4-Carbamoylpiperidinium <i>cis</i>-2-carboxycyclohexane-1-carboxylate
• Formula: C14 H24 N2 O5
• Calculated formula: C14 H24 N2 O5
• SMILES: [O-]C(=O)[C@H]1[C@H](CCCC1)C(=O)O.O=C(N)C1CC[NH2+]CC1.[O-]C(=O)[C@@H]1[C@@H](CCCC1)C(=O)O.O=C(N)C1CC[NH2+]CC1
• Title of publication: <i>rac</i>-4-Carbamoylpiperidinium <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: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o660
• a: 19.0097 ± 0.0014 Å
• b: 9.0667 ± 0.0007 Å
• c: 9.1999 ± 0.0008 Å
• α: 90°
• β: 92.022 ± 0.007°
• γ: 90°
• Cell volume: 1584.7 ± 0.2 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: 0.1146
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1645
• Weighted residual factors for all reflections included in the refinement: 0.1824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes