Information card for entry 2222473

Structure parameters

• Formula: C9 H8 Br2 O3
• Calculated formula: C9 H8 Br2 O3
• SMILES: BrC(Br)C(=O)c1cc(OC)c(O)cc1
• Title of publication: 2,2-Dibromo-1-(4-hydroxy-3-methoxyphenyl)ethanone
• Authors of publication: Yang, Xiao-Hui; Zhou, Yong-Hong; Song, Xing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1489
• a: 7.037 ± 0.0014 Å
• b: 10.805 ± 0.002 Å
• c: 13.871 ± 0.003 Å
• α: 90°
• β: 98.8 ± 0.03°
• γ: 90°
• Cell volume: 1042.3 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.151
• Residual factor for significantly intense reflections: 0.067
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes