Information card for entry 7244636

Structure parameters

• Formula: C14 H13 N O2
• Calculated formula: C14 H13 N O2
• SMILES: c1(c(cccc1C)C(=O)O)Nc1ccccc1
• Title of publication: Conformational Flexibility and Substitution Pattern Lead to Polymorphism of 3-Methyl-2-(phenylamino)benzoic acid
• Authors of publication: Tao, Yang; Liu, Xiaoting; Zhoujin, Yunping; Zhou, Panpan; Parkin, Sean R.; Li, Tonglei; Guo, Ju; Yu, Faquan; Long, Sihui
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 11.8013 ± 0.0002 Å
• b: 6.8401 ± 0.0002 Å
• c: 14.1778 ± 0.0003 Å
• α: 90°
• β: 91.9732 ± 0.0011°
• γ: 90°
• Cell volume: 1143.78 ± 0.05 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No