Information card for entry 2017906

Structure parameters

• Common name: isonipecotamide 2-nitrobenzoate
• Chemical name: 4-carbamoylpiperidinium 2-nitrobenzoate
• Formula: C13 H17 N3 O5
• Calculated formula: C13 H17 N3 O5
• SMILES: O=C(N)C1CC[NH2+]CC1.O=C([O-])c1c(N(=O)=O)cccc1
• 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: 29.035 ± 0.003 Å
• b: 9.766 ± 0.0009 Å
• c: 10.5779 ± 0.0012 Å
• α: 90°
• β: 105.02 ± 0.012°
• γ: 90°
• Cell volume: 2897 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0551
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0819
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes