Information card for entry 4500429

Structure parameters

• Common name: 4-(acetylamino)-benzoic acid
• Formula: C9 H9 N O3
• Calculated formula: C9 H9 N O3
• SMILES: O=C(O)c1ccc(NC(=O)C)cc1
• Title of publication: Transferability of Multipole Charge Density Parameters for Supramolecular Synthons: A New Tool for Quantitative Crystal Engineering
• Authors of publication: Hathwar, Venkatesha R.; Thakur, Tejender S.; Row, Tayur N. Guru; Desiraju, Gautam R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 2
• Pages of publication: 616
• a: 5.0255 ± 0.0013 Å
• b: 6.8219 ± 0.0013 Å
• c: 12.196 ± 0.003 Å
• α: 89.254 ± 0.007°
• β: 80.804 ± 0.007°
• γ: 79.282 ± 0.005°
• Cell volume: 405.49 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0502
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No