Information card for entry 2238565

Structure parameters

• Chemical name: 5-Cyclohexyl-3-ethylsulfinyl-2-(3-fluorophenyl)-1-benzofuran
• Formula: C22 H23 F O2 S
• Calculated formula: C22 H23 F O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1c1cccc(F)c1)C1CCCCC1)CC
• Title of publication: 5-Cyclohexyl-3-ethylsulfinyl-2-(3-fluorophenyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 9
• Pages of publication: o1462
• a: 15.1363 ± 0.0005 Å
• b: 15.9252 ± 0.0006 Å
• c: 10.644 ± 0.0006 Å
• α: 90°
• β: 133.053 ± 0.001°
• γ: 90°
• Cell volume: 1874.83 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes