Information card for entry 2225246

Structure parameters

• Chemical name: 3-(4-Fluorophenylsulfinyl)-2,4,6,7-tetramethyl-1-benzofuran
• Formula: C18 H17 F O2 S
• Calculated formula: C18 H17 F O2 S
• SMILES: S(=O)(c1c2c(cc(c(c2oc1C)C)C)C)c1ccc(F)cc1
• Title of publication: 3-(4-Fluorophenylsulfinyl)-2,4,6,7-tetramethyl-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: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o643
• a: 12.0034 ± 0.0005 Å
• b: 19.7455 ± 0.0007 Å
• c: 6.4918 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1538.64 ± 0.11 ų
• Cell temperature: 169 ± 2 K
• Ambient diffraction temperature: 169 ± 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: 0.0332
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes