Information card for entry 2225109

Structure parameters

• Chemical name: 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-1-benzofuran
• Formula: C16 H12 Br F O2 S
• Calculated formula: C16 H12 Br F O2 S
• SMILES: Brc1cc2c(S(=O)CC)c(c3ccc(F)cc3)oc2cc1
• Title of publication: 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-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: 2
• Pages of publication: o323
• a: 7.2806 ± 0.0005 Å
• b: 9.4999 ± 0.0006 Å
• c: 10.8334 ± 0.0006 Å
• α: 101.36 ± 0.003°
• β: 98.783 ± 0.003°
• γ: 104.771 ± 0.003°
• Cell volume: 693.87 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0255
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0671
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes