Information card for entry 2225237

Structure parameters

• Chemical name: 3-(4-Fluorophenylsulfinyl)-2,5-dimethyl-1-benzofuran
• Formula: C16 H13 F O2 S
• Calculated formula: C16 H13 F O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)C)c1ccc(F)cc1
• Title of publication: 3-(4-Fluorophenylsulfinyl)-2,5-dimethyl-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: o543
• a: 11.3951 ± 0.0005 Å
• b: 6.1223 ± 0.0003 Å
• c: 19.6899 ± 0.0009 Å
• α: 90°
• β: 100.155 ± 0.002°
• γ: 90°
• Cell volume: 1352.13 ± 0.11 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: 0.0388
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes