Information card for entry 2017907

Structure parameters

• Common name: isonipecotamide 3-nitrobenzoate
• Chemical name: 4-carbamoylpiperidinium 3-nitrobenzoate
• Formula: C13 H17 N3 O5
• Calculated formula: C13 H17 N3 O5
• SMILES: O=C(N)C1CC[NH2+]CC1.[O-]C(=O)c1cc(N(=O)=O)ccc1
• Title of publication: Hydrogen bonding in the anhydrous 1:1 proton-transfer compounds of isonipecotamide with nitro-substituted benzoic acids: the salts of the three isomeric mononitrobenzoic acids and of 3,5-dinitrobenzoic acid
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o614 - o618
• a: 14.2504 ± 0.0015 Å
• b: 6.8276 ± 0.0005 Å
• c: 15.458 ± 0.0017 Å
• α: 90°
• β: 115.41 ± 0.013°
• γ: 90°
• Cell volume: 1358.5 ± 0.3 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: 0.0584
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes