Information card for entry 2236786

Structure parameters

• Chemical name: 4-(Cyclopropanecarboxamido)benzoic acid
• Formula: C11 H11 N O3
• Calculated formula: C11 H11 N O3
• SMILES: N(C(=O)C1CC1)c1ccc(cc1)C(=O)O
• Title of publication: 4-(Cyclopropanecarboxamido)benzoic acid
• Authors of publication: Sun, Zhong-Qiang; Ding, Zhen-Ya; Shao, Zhi-Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o3029
• a: 13.2429 ± 0.0014 Å
• b: 4.7704 ± 0.0005 Å
• c: 16.7983 ± 0.0018 Å
• α: 90°
• β: 111.227 ± 0.002°
• γ: 90°
• Cell volume: 989.21 ± 0.18 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes