Information card for entry 2004535

Structure parameters

• Common name: bromacetyl salicylic acid
• Chemical name: 2-bromoacetoxy-benzoic acid
• Formula: C9 H7 Br O4
• Calculated formula: C9 H7 Br O4
• SMILES: BrCC(=O)Oc1ccccc1C(=O)O
• Title of publication: 2-Bromoacetoxybenzoic Acid, a Brominated Aspirin Analog
• Authors of publication: Loll, P. J.; Garavito, R. M.; Carrell, C. J.; Carrell, H. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 2
• Pages of publication: 375 - 377
• a: 12.438 ± 0.006 Å
• b: 4.726 ± 0.003 Å
• c: 16.703 ± 0.006 Å
• α: 90°
• β: 92.5 ± 0.02°
• γ: 90°
• Cell volume: 980.9 ± 0.9 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.057
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for all reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.1047
• Goodness-of-fit parameter for all reflections: 0.961
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No