Information card for entry 2108001

Structure parameters

• Chemical name: 2-[(3-chloro-2-methylphenyl)amino]benzoic acid) 2-methylpyridine solvate
• Formula: C20 H19 Cl N2 O2
• Calculated formula: C20 H19 Cl N2 O2
• SMILES: Clc1c(c(Nc2c(C(=O)O)cccc2)ccc1)C.n1c(C)cccc1
• 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: 7.7585 ± 0.0016 Å
• b: 8.0699 ± 0.0016 Å
• c: 28.056 ± 0.006 Å
• α: 90°
• β: 97.29 ± 0.03°
• γ: 90°
• Cell volume: 1742.4 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes