Information card for entry 2236474

Structure parameters

• Chemical name: 3-(2-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)c1c(F)cccc1
• Title of publication: 3-(2-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: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2742
• a: 14.6851 ± 0.0004 Å
• b: 6.0786 ± 0.0002 Å
• c: 17.1647 ± 0.0004 Å
• α: 90°
• β: 102.223 ± 0.001°
• γ: 90°
• Cell volume: 1497.47 ± 0.07 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: 0.0449
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes