Information card for entry 1520240

Structure parameters

• Chemical name: 4-(acetylamino)benzoic acid
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: c1(ccc(cc1)C(=O)O)NC(=O)C
• Title of publication: 4-(acetylamino)benzoic acid
• Authors of publication: Huth, Susanne L.; Threlfall, Terry L.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2008
• Pages of publication: 545
• a: 5.0214 ± 0.0003 Å
• b: 6.8411 ± 0.0005 Å
• c: 12.2219 ± 0.001 Å
• α: 89.465 ± 0.004°
• β: 80.477 ± 0.004°
• γ: 79.234 ± 0.004°
• Cell volume: 406.67 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0999
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No