Information card for entry 7228666

Structure parameters

• Formula: C13 H10 Cl N O2
• Calculated formula: C13 H10 Cl N O2
• SMILES: Clc1ccc(c(c1)Nc1ccccc1)C(=O)O
• Title of publication: sp2CH…Cl Hydrogen Bond in the Conformational Polymorphism of 4-Chloro-phenylanthranilic acid
• Authors of publication: Liu, Meng; Yin, Chuming; Chen, Peng; Zhang, Mingtao; Parkin, Sean R.; Zhou, Panpan; Li, Tonglei; Yu, Faquan; Long, Sihui
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.8504 ± 0.0001 Å
• b: 7.4915 ± 0.0002 Å
• c: 31.4272 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2319.15 ± 0.09 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1573
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No