Information card for entry 2229542

Structure parameters

• Common name: isonipecotamide hydrogen phthalate-phthalic acid adduct
• Chemical name: 4-Carbamoylpiperidinium 2-carboxybenzoate‒benzene-1,2-dicarboxylic acid (1/1)
• Formula: C22 H24 N2 O9
• Calculated formula: C22 H24 N2 O9
• SMILES: O=C(N)C1CC[NH2+]CC1.OC(=O)c1c(cccc1)C(=O)O.[O-]C(=O)c1c(cccc1)C(=O)O
• Title of publication: 4-Carbamoylpiperidinium 2-carboxybenzoate‒benzene-1,2-dicarboxylic acid (1/1)
• Authors of publication: Smith, Graham; Wermuth, Urs D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 3
• Pages of publication: o566
• a: 8.7857 ± 0.0004 Å
• b: 11.7907 ± 0.0006 Å
• c: 12.3188 ± 0.0006 Å
• α: 62.496 ± 0.005°
• β: 85.916 ± 0.004°
• γ: 82.604 ± 0.004°
• Cell volume: 1122.35 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes