Information card for entry 2223256

Structure parameters

• Chemical name: 2-(4-Bromophenyl)-5-fluoro-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 Br F O2 S
• Calculated formula: C15 H10 Br F O2 S
• SMILES: Brc1ccc(c2c(S(=O)C)c3cc(F)ccc3o2)cc1
• Title of publication: 2-(4-Bromophenyl)-5-fluoro-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: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2084
• a: 8.6909 ± 0.0007 Å
• b: 9.1765 ± 0.0007 Å
• c: 10.1308 ± 0.0008 Å
• α: 105.989 ± 0.001°
• β: 114.811 ± 0.001°
• γ: 99.423 ± 0.001°
• Cell volume: 667.91 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes