Information card for entry 2230095

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Dimethylpyridin-4-aminium 1-phenylcyclopentane-1-carboxylate monohydrate
• Formula: C19 H26 N2 O3
• Calculated formula: C19 H26 N2 O3
• SMILES: O.c1ccccc1C1(C(=O)[O-])CCCC1.c1c(cc[nH+]c1)N(C)C
• Title of publication: <i>N</i>,<i>N</i>-Dimethylpyridin-4-aminium 1-phenylcyclopentane-1-carboxylate monohydrate
• Authors of publication: He, Guangwen; Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1227
• a: 6.1666 ± 0.0012 Å
• b: 18.206 ± 0.004 Å
• c: 15.702 ± 0.003 Å
• α: 90°
• β: 97.33 ± 0.03°
• γ: 90°
• Cell volume: 1748.4 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes