Information card for entry 2228345

Structure parameters

• Chemical name: 3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one
• Formula: C12 H10 Br2 O3
• Calculated formula: C12 H10 Br2 O3
• SMILES: BrCCOC1=C(C(=O)OC1)c1ccc(cc1)Br
• Title of publication: 3-(2-Bromoethoxy)-4-(4-bromophenyl)furan-5(2<i>H</i>)-one
• Authors of publication: Xiao, Zhu-Ping; Yan, Wen-Bin; Liu, Zhu-Xiang; Chen, Li-hua; Peng, Xiao-Chun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3068
• a: 8.6171 ± 0.0013 Å
• b: 10.4434 ± 0.0016 Å
• c: 13.958 ± 0.002 Å
• α: 90°
• β: 95.831 ± 0.003°
• γ: 90°
• Cell volume: 1249.6 ± 0.3 ų
• Cell temperature: 298 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes