Information card for entry 2206353

Structure parameters

• Chemical name: Benzyl 5-bromo-4-methylsalicylate
• Formula: C15 H13 Br O3
• Calculated formula: C15 H13 Br O3
• SMILES: Brc1cc(c(O)cc1C)C(=O)OCc1ccccc1
• Title of publication: Benzyl 5-bromo-4-methylsalicylate
• Authors of publication: Ning-Juan Fan; Yi-Bin Wei; Xiao-Hua Pu; Wei Guo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2393 - o2394
• a: 12.242 ± 0.006 Å
• b: 5.177 ± 0.003 Å
• c: 22.376 ± 0.011 Å
• α: 90°
• β: 105.181 ± 0.007°
• γ: 90°
• Cell volume: 1368.6 ± 1.2 ų
• Cell temperature: 566 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0684
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes