Information card for entry 2229283

Structure parameters

• Chemical name: 5-Cyclohexyl-3-methylsulfinyl-2-phenyl-1-benzofuran
• Formula: C21 H22 O2 S
• Calculated formula: C21 H22 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1c1ccccc1)C1CCCCC1)C
• Title of publication: 5-Cyclohexyl-3-methylsulfinyl-2-phenyl-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: 2
• Pages of publication: o281
• a: 9.9864 ± 0.0002 Å
• b: 17.1899 ± 0.0003 Å
• c: 11.0792 ± 0.0002 Å
• α: 90°
• β: 113.54 ± 0.001°
• γ: 90°
• Cell volume: 1743.64 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes