Information card for entry 7244642

Structure parameters

• Formula: C18 H23 N O3 S
• Calculated formula: C18 H23 N O3 S
• 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: 12.8712 ± 0.0011 Å
• b: 15.0167 ± 0.0014 Å
• c: 10.342 ± 0.0011 Å
• α: 90°
• β: 112.057 ± 0.011°
• γ: 90°
• Cell volume: 1852.6 ± 0.3 ų
• Cell temperature: 300.16 ± 0.1 K
• Ambient diffraction temperature: 300.16 ± 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: 0.0921
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.2009
• Weighted residual factors for all reflections included in the refinement: 0.2317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No