Information card for entry 7244039

Structure parameters

• Formula: C15 H15 N O2
• Calculated formula: C15 H15 N O2
• SMILES: O=C(O)c1c(Nc2c(cccc2C)C)cccc1
• Title of publication: Polymorphism and cocrystal salt formation of 2-((2,6-dichlorophenyl)amino)benzoic acid, harvest of a second form of 2-((2,6-dimethylphenyl)amino)benzoic acid, and isomorphism between the two systems
• Authors of publication: Zhoujin, Yunping; Li, Yuping; Zhang, Mingtao; Parkin, Sean; Guo, Ju; Li, Tonglei; Yu, Faquan; Long, Sihui
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 3
• Pages of publication: 681 - 690
• a: 11.6672 ± 0.00018 Å
• b: 7.4166 ± 0.0001 Å
• c: 15.6676 ± 0.0003 Å
• α: 90°
• β: 108.305 ± 0.0017°
• γ: 90°
• Cell volume: 1287.13 ± 0.04 ų
• Cell temperature: 300.43 ± 0.1 K
• Ambient diffraction temperature: 300.43 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No