Information card for entry 2018158

Structure parameters

• Common name: isonipecotamide hydrogen 4-nitrophthalate
• Chemical name: 4-carbamoylpiperidinium 2-carboxy-4-nitrobenzoate
• Formula: C14 H17 N3 O7
• Calculated formula: C14 H17 N3 O7
• SMILES: O=C(N)C1CC[NH2+]CC1.O=C([O-])c1c(cc(N(=O)=O)cc1)C(=O)O
• Title of publication: Proton-transfer compounds of isonipecotamide with the aromatic dicarboxylic acids 4-nitrophthalic, 4,5-dichlorophthalic, 5-nitroisophthalic and terephthalic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o259 - o264
• a: 5.8637 ± 0.0005 Å
• b: 11.2707 ± 0.0008 Å
• c: 23.0268 ± 0.0019 Å
• α: 90°
• β: 93.082 ± 0.008°
• γ: 90°
• Cell volume: 1519.6 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes