Information card for entry 2224695

Structure parameters

• Chemical name: 5-Bromo-2-(4-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H12 Br F O2 S
• Calculated formula: C16 H12 Br F O2 S
• SMILES: Brc1cc2c(S(=O)C)c(c3ccc(F)cc3)oc2c(c1)C
• Title of publication: 5-Bromo-2-(4-fluorophenyl)-7-methyl-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: o215
• a: 7.5313 ± 0.0006 Å
• b: 9.8089 ± 0.0007 Å
• c: 10.9117 ± 0.0008 Å
• α: 106.567 ± 0.001°
• β: 92.634 ± 0.001°
• γ: 109.526 ± 0.001°
• Cell volume: 719.23 ± 0.09 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: 0.0273
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.057
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes