Information card for entry 1569530

Structure parameters

• Chemical name: 4-Methyl-2-(2-methylanilino)benzoic acid
• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: OC(=O)c1c(Nc2c(cccc2)C)cc(cc1)C
• Title of publication: 4-Methyl-2-(2-methylanilino)benzoic acid
• Authors of publication: Liu, Chenxin; Long, Sihui
• Journal of publication: IUCrData
• Year of publication: 2023
• Journal volume: 8
• Journal issue: 7
• Pages of publication: x230599
• a: 9.6678 ± 0.0008 Å
• b: 10.9294 ± 0.0011 Å
• c: 11.7231 ± 0.0008 Å
• α: 90°
• β: 93.395 ± 0.007°
• γ: 90°
• Cell volume: 1236.53 ± 0.18 ų
• Cell temperature: 293.27 ± 0.1 K
• Ambient diffraction temperature: 293.27 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No