Information card for entry 2227976

Structure parameters

• Chemical name: 5-Bromo-2-(4-chlorophenyl)-3-ethylsulfinyl-7-methyl-1-benzofuran
• Formula: C17 H14 Br Cl O2 S
• Calculated formula: C17 H14 Br Cl O2 S
• SMILES: Brc1cc2c(S(=O)CC)c(oc2c(c1)C)c1ccc(Cl)cc1
• Title of publication: 5-Bromo-2-(4-chlorophenyl)-3-ethylsulfinyl-7-methyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2960
• a: 7.3159 ± 0.0001 Å
• b: 10.3502 ± 0.0002 Å
• c: 11.8936 ± 0.0002 Å
• α: 68.69 ± 0.001°
• β: 89.223 ± 0.001°
• γ: 70.941 ± 0.001°
• Cell volume: 787.36 ± 0.02 ų
• Cell temperature: 179 ± 2 K
• Ambient diffraction temperature: 179 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0664
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes