Information card for entry 2230202

Structure parameters

• Chemical name: 5-Cyclohexyl-2-methyl-3-phenylsulfinyl-1-benzofuran
• Formula: C21 H22 O2 S
• Calculated formula: C21 H22 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)C1CCCCC1)c1ccccc1
• Title of publication: 5-Cyclohexyl-2-methyl-3-phenylsulfinyl-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: 5
• Pages of publication: o1157
• a: 8.8532 ± 0.0002 Å
• b: 10.2011 ± 0.0002 Å
• c: 10.4752 ± 0.0003 Å
• α: 90.734 ± 0.001°
• β: 111.568 ± 0.001°
• γ: 97.127 ± 0.001°
• Cell volume: 871.25 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes