Information card for entry 2239671

Structure parameters

• Chemical name: 3-(4-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)c1ccc(F)cc1
• Title of publication: 3-(4-Fluorophenylsulfinyl)-2,4,5,6-tetramethyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: o830
• a: 7.8869 ± 0.0002 Å
• b: 11.0042 ± 0.0002 Å
• c: 17.5181 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1520.38 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes