Information card for entry 2019165

Structure parameters

• Common name: isonipecotamide hydrogen oxalate dihydrate
• Chemical name: 4-Carbamoylpiperidinium hydrogen oxalate dihydrate
• Formula: C8 H18 N2 O7
• Calculated formula: C8 H18 N2 O7
• SMILES: O=C(N)C1CC[NH2+]CC1.O=C([O-])C(=O)O.O.O
• Title of publication: Three-dimensional hydrogen-bonded structures in the hydrated proton-transfer salts of isonipecotamide with the dicarboxylic oxalic and adipic acid homologues
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 10
• Pages of publication: 1192 - 1195
• a: 5.7265 ± 0.0005 Å
• b: 28.646 ± 0.002 Å
• c: 7.4941 ± 0.0007 Å
• α: 90°
• β: 100.327 ± 0.009°
• γ: 90°
• Cell volume: 1209.43 ± 0.18 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No