Information card for entry 2234646

Structure parameters

• Chemical name: Methyl 5-bromo-2-hydroxybenzoate
• Formula: C8 H7 Br O3
• Calculated formula: C8 H7 Br O3
• SMILES: Brc1ccc(O)c(c1)C(=O)OC
• Title of publication: Methyl 5-bromo-2-hydroxybenzoate
• Authors of publication: Mustafa, Ghulam; Khan, Islam Ullah; Ashiq, Muhammad Zar; Akkurt, Mehmet
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1467
• a: 3.9829 ± 0.0008 Å
• b: 9.095 ± 0.0019 Å
• c: 12.122 ± 0.003 Å
• α: 90°
• β: 95.162 ± 0.009°
• γ: 90°
• Cell volume: 437.33 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes