Information card for entry 2224729

Structure parameters

• Chemical name: 5-Bromo-2-(4-fluorophenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 Br F O2 S
• Calculated formula: C15 H10 Br F O2 S
• SMILES: S(c1c2cc(Br)ccc2oc1c1ccc(F)cc1)(=O)C
• Title of publication: 5-Bromo-2-(4-fluorophenyl)-3-methylsulfinyl-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: 1
• Pages of publication: o104
• a: 7.8908 ± 0.0003 Å
• b: 8.3434 ± 0.0003 Å
• c: 10.8349 ± 0.0005 Å
• α: 94.886 ± 0.002°
• β: 91.995 ± 0.002°
• γ: 111.76 ± 0.002°
• Cell volume: 658.39 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0268
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes