Information card for entry 2229305

Structure parameters

• Chemical name: 5-Bromo-3-(4-fluorophenylsulfinyl)-2,7-dimethyl-1-benzofuran
• Formula: C16 H12 Br F O2 S
• Calculated formula: C16 H12 Br F O2 S
• SMILES: Brc1cc2c(S(=O)c3ccc(F)cc3)c(oc2c(c1)C)C
• Title of publication: 5-Bromo-3-(4-fluorophenylsulfinyl)-2,7-dimethyl-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: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o351
• a: 7.6696 ± 0.0001 Å
• b: 8.6308 ± 0.0001 Å
• c: 12.3225 ± 0.0002 Å
• α: 96.084 ± 0.001°
• β: 91.51 ± 0.001°
• γ: 113.609 ± 0.001°
• Cell volume: 741.081 ± 0.019 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: 0.0341
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes