Information card for entry 2228916

Structure parameters

• Chemical name: Methyl 4-bromo-3-hydroxybenzoate
• Formula: C8 H7 Br O3
• Calculated formula: C8 H7 Br O3
• SMILES: Brc1c(cc(cc1)C(=O)OC)O
• Title of publication: Methyl 4-bromo-3-hydroxybenzoate
• Authors of publication: Huang, Hua-Rong; Du, Zhi-Yun; Lu, Yu-Jing; Fang, Yan-Xiong; Zhang, Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o115
• a: 10.812 ± 0.004 Å
• b: 6.317 ± 0.002 Å
• c: 12.49 ± 0.005 Å
• α: 90°
• β: 100.164 ± 0.006°
• γ: 90°
• Cell volume: 839.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes