Information card for entry 2108002

Structure parameters

• Chemical name: 2-[(3-chloro-2-methylphenyl)amino]benzoic acid) 3-methylpyridine solvate
• Formula: C20 H19 Cl N2 O2
• Calculated formula: C20 H19 Cl N2 O2
• SMILES: Clc1c(C)c(Nc2c(cccc2)C(=O)O)ccc1.n1cc(ccc1)C
• Title of publication: Solvates of selected fenamic acids with substituted pyridines: structure, thermal stability and desolvation
• Authors of publication: Bouanga Boudiombo, Jacky S.; Jacobs, Ayesha
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• Pages of publication: 836 - 845
• a: 7.8069 ± 0.0016 Å
• b: 13.987 ± 0.003 Å
• c: 32.185 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3514.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes