Information card for entry 2225936

Structure parameters

• Chemical name: 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-7-methyl-1-benzofuran
• Formula: C17 H14 Br F O2 S
• Calculated formula: C17 H14 Br F O2 S
• SMILES: Brc1cc2c(S(=O)CC)c(c3ccc(F)cc3)oc2c(c1)C
• Title of publication: 5-Bromo-3-ethylsulfinyl-2-(4-fluorophenyl)-7-methyl-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: 5
• Pages of publication: o1042
• a: 7.3446 ± 0.0002 Å
• b: 10.6107 ± 0.0003 Å
• c: 11.3132 ± 0.0005 Å
• α: 111.555 ± 0.002°
• β: 94.643 ± 0.002°
• γ: 108.9 ± 0.002°
• Cell volume: 755.49 ± 0.05 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.0292
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes