Information card for entry 2234161

Structure parameters

• Chemical name: 5-Cyclohexyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C22 H24 O3 S
• Calculated formula: C22 H24 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C1CCCCC1)c1ccc(cc1)C
• Title of publication: 5-Cyclohexyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1068
• a: 10.6806 ± 0.0002 Å
• b: 12.5869 ± 0.0003 Å
• c: 14.2736 ± 0.0003 Å
• α: 90°
• β: 93.094 ± 0.001°
• γ: 90°
• Cell volume: 1916.08 ± 0.07 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes