Information card for entry 2230554

Structure parameters

• Chemical name: 3-(3-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)c1cc(F)ccc1
• Title of publication: 3-(3-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: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1323
• a: 7.269 ± 0.0002 Å
• b: 8.0039 ± 0.0003 Å
• c: 13.7968 ± 0.0005 Å
• α: 76.839 ± 0.001°
• β: 88.561 ± 0.001°
• γ: 77.506 ± 0.001°
• Cell volume: 762.86 ± 0.05 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: 0.0487
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes