Information card for entry 7244643

Structure parameters

• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: O=C(O)c1c(Nc2ccc(cc2)C)c(ccc1)C
• 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: 15.00116 ± 0.00017 Å
• b: 7.02328 ± 0.00008 Å
• c: 12.03785 ± 0.00013 Å
• α: 90°
• β: 92.2525 ± 0.001°
• γ: 90°
• Cell volume: 1267.3 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.053
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No