Information card for entry 2231674

Structure parameters

• Chemical name: 5-(4-Fluorophenyl)-2-methyl-3-methylsulfinyl-1-benzofuran
• Formula: C16 H13 F O2 S
• Calculated formula: C16 H13 F O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)c1ccc(F)cc1)C
• Title of publication: 5-(4-Fluorophenyl)-2-methyl-3-methylsulfinyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2242
• a: 15.101 ± 0.005 Å
• b: 5.315 ± 0.0016 Å
• c: 17.317 ± 0.005 Å
• α: 90°
• β: 93.606 ± 0.005°
• γ: 90°
• Cell volume: 1387.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes