Information card for entry 2205452

Structure parameters

• Chemical name: Ethyl 5-bromosalicylate
• Formula: C9 H9 Br O3
• Calculated formula: C9 H9 Br O3
• SMILES: Brc1ccc(O)c(c1)C(=O)OCC
• Title of publication: Ethyl 5-bromosalicylate
• Authors of publication: Long-Fei Jin; Feng-Ping Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o1105 - o1106
• a: 13.169 ± 0.002 Å
• b: 4.0582 ± 0.0006 Å
• c: 17.651 ± 0.003 Å
• α: 90°
• β: 92.121 ± 0.002°
• γ: 90°
• Cell volume: 942.7 ± 0.3 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: 0.0605
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes