Information card for entry 2231717

Structure parameters

• Chemical name: 3-(3-Fluorophenylsulfinyl)-2,4,5,6-tetramethyl-1-benzofuran
• Formula: C18 H17 F O2 S
• Calculated formula: C18 H17 F O2 S
• SMILES: S(=O)(c1c2c(c(c(cc2oc1C)C)C)C)c1cccc(F)c1
• Title of publication: 3-(3-Fluorophenylsulfinyl)-2,4,5,6-tetramethyl-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: o2327
• a: 8.1631 ± 0.0013 Å
• b: 9.2105 ± 0.0014 Å
• c: 10.9837 ± 0.0018 Å
• α: 93.089 ± 0.009°
• β: 104.812 ± 0.009°
• γ: 103.368 ± 0.009°
• Cell volume: 771.1 ± 0.2 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: 0.0667
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1313
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes