Information card for entry 7212088

Structure parameters

• Common name: 2-acetyloxy-5-bromobenzoic acid
• Chemical name: 2-acetyloxy-5-bromobenzoic acid
• Formula: C9 H7 Br O4
• Calculated formula: C9 H7 Br O4
• SMILES: Brc1ccc(OC(=O)C)c(C(=O)O)c1
• Title of publication: Intriguing relationships and associations in the crystal structures of a family of substituted aspirin molecules
• Authors of publication: Hursthouse, Michael B.; Montis, Riccardo; Tizzard, Graham J.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 953
• a: 10.3912 ± 0.0004 Å
• b: 4.7265 ± 0.0001 Å
• c: 19.5116 ± 0.0009 Å
• α: 90°
• β: 96.383 ± 0.002°
• γ: 90°
• Cell volume: 952.35 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0567
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No