Information card for entry 2223865

Structure parameters

• Chemical name: 5-Fluoro-2-(4-fluorophenyl)-3-methylsulfinyl-1-benzofuran
• Formula: C15 H10 F2 O2 S
• Calculated formula: C15 H10 F2 O2 S
• SMILES: S(=O)(c1c2cc(F)ccc2oc1c1ccc(F)cc1)C
• Title of publication: 5-Fluoro-2-(4-fluorophenyl)-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: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2608
• a: 7.9275 ± 0.0003 Å
• b: 8.2069 ± 0.0003 Å
• c: 10.6822 ± 0.0004 Å
• α: 97.033 ± 0.002°
• β: 91.516 ± 0.002°
• γ: 113.533 ± 0.002°
• Cell volume: 630.22 ± 0.04 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes