Information card for entry 2243536

Structure parameters

• Chemical name: 2-(3-Chloro-2-methylanilino)benzoic acid
• Formula: C14 H12 Cl N O2
• Calculated formula: C14 H12 Cl N O2
• Title of publication: Crystal structures of tolfenamic acid polymorphic forms I and II with precise hydrogen-atom positions for nuclear magnetic resonance studies
• Authors of publication: Blade, Helen; Blundell, Charles D.; Vitorica-Yrezabal, Iñigo J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 9
• Pages of publication: 1421 - 1426
• a: 4.8283 ± 0.0002 Å
• b: 32.0832 ± 0.001 Å
• c: 8.0221 ± 0.0003 Å
• α: 90°
• β: 104.936 ± 0.004°
• γ: 90°
• Cell volume: 1200.7 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0385
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No