Information card for entry 2107998

Structure parameters

• Chemical name: 2-(2,3-dimethylphenyl)aminobenzoic acid 3-methylpyridine solvate
• Formula: C21 H22 N2 O2
• Calculated formula: C21 H22 N2 O2
• SMILES: O=C(O)c1c(Nc2c(c(ccc2)C)C)cccc1.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: 7.6738 ± 0.0006 Å
• b: 7.7598 ± 0.0006 Å
• c: 16.2725 ± 0.0012 Å
• α: 78.957 ± 0.001°
• β: 83.673 ± 0.002°
• γ: 65.094 ± 0.001°
• Cell volume: 862.12 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0483
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes