Information card for entry 7244638

Structure parameters

• Formula: C16 H17 N O2
• Calculated formula: C16 H17 N O2
• SMILES: OC(=O)c1c(Nc2c(c(ccc2)C)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: 5.0796 ± 0.0003 Å
• b: 10.1603 ± 0.001 Å
• c: 26.629 ± 0.0019 Å
• α: 90°
• β: 91.589 ± 0.006°
• γ: 90°
• Cell volume: 1373.8 ± 0.19 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: 0.0976
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1822
• Weighted residual factors for all reflections included in the refinement: 0.2009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No