Information card for entry 2239278

Structure parameters

• Chemical name: 5-Cyclohexyl-2-methyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Formula: C22 H24 O3 S
• Calculated formula: C22 H24 O3 S
• SMILES: Cc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(cc2)C1CCCCC1
• Title of publication: 5-Cyclohexyl-2-methyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o494
• a: 8.9729 ± 0.0001 Å
• b: 10.3462 ± 0.0001 Å
• c: 11.0978 ± 0.0002 Å
• α: 91.027 ± 0.001°
• β: 112.142 ± 0.001°
• γ: 96.92 ± 0.001°
• Cell volume: 945.09 ± 0.02 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: 0.0531
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes