Information card for entry 2229247

Structure parameters

• Chemical name: 5-Bromo-3-(4-fluorophenylsulfinyl)-2,4,6-trimethyl-1-benzofuran
• Formula: C17 H14 Br F O2 S
• Calculated formula: C17 H14 Br F O2 S
• SMILES: Brc1c(c2c(S(=O)c3ccc(F)cc3)c(oc2cc1C)C)C
• Title of publication: 5-Bromo-3-(4-fluorophenylsulfinyl)-2,4,6-trimethyl-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: o471
• a: 7.6121 ± 0.0003 Å
• b: 8.3551 ± 0.0003 Å
• c: 13.0681 ± 0.0004 Å
• α: 71.551 ± 0.002°
• β: 84.206 ± 0.002°
• γ: 74.85 ± 0.002°
• Cell volume: 760.86 ± 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: 0.0334
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0695
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes