Information card for entry 2232399

Structure parameters

• Chemical name: 3-(3-Fluorophenylsulfinyl)-2,4,6-trimethyl-1-benzofuran
• Formula: C17 H15 F O2 S
• Calculated formula: C17 H15 F O2 S
• SMILES: S(=O)(c1c2c(cc(cc2oc1C)C)C)c1cccc(F)c1
• Title of publication: 3-(3-Fluorophenylsulfinyl)-2,4,6-trimethyl-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: 11
• Pages of publication: o3113
• a: 6.8561 ± 0.0002 Å
• b: 8.0705 ± 0.0002 Å
• c: 13.9069 ± 0.0003 Å
• α: 103.719 ± 0.001°
• β: 91.28 ± 0.001°
• γ: 106.973 ± 0.001°
• Cell volume: 711.5 ± 0.03 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0381
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes