Information card for entry 2239588

Structure parameters

• Chemical name: 5-Cyclohexyl-2-methyl-3-(3-methylphenylsulfinyl)-1-benzofuran
• Formula: C22 H24 O2 S
• Calculated formula: C22 H24 O2 S
• SMILES: S(=O)(c1c2cc(ccc2oc1C)C1CCCCC1)c1cc(ccc1)C
• Title of publication: 5-Cyclohexyl-2-methyl-3-(3-methylphenylsulfinyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o690
• a: 8.8562 ± 0.0002 Å
• b: 10.3095 ± 0.0002 Å
• c: 11.1248 ± 0.0002 Å
• α: 91.147 ± 0.001°
• β: 113.425 ± 0.001°
• γ: 98.036 ± 0.001°
• Cell volume: 919.66 ± 0.03 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: 0.0503
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes