Information card for entry 8103100

Structure parameters

• Chemical name: 2-acetamido-5-bromo benzoic acid
• Formula: C9 H8 Br N O3
• Calculated formula: C9 H8 Br N O3
• SMILES: Brc1ccc(NC(=O)C)c(c1)C(=O)O
• Title of publication: Crystal structure of 2-acetamido-5-bromobenzoic acid, C9H8BrNO3
• Authors of publication: Wenxiu Sun; Qilong Hu; Chunming Ding; Yan Duan; Jingwen Jia
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2011
• Journal volume: 226
• Journal issue: 1
• Pages of publication: 75
• a: 14.919 ± 0.004 Å
• b: 9.333 ± 0.002 Å
• c: 15.508 ± 0.004 Å
• α: 90°
• β: 113.129 ± 0.013°
• γ: 90°
• Cell volume: 1985.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No