Information card for entry 2239503

Structure parameters

• Chemical name: 5-Cyclopentyl-2-methyl-3-(4-methylphenylsulfonyl)-1-benzofuran
• Formula: C21 H22 O3 S
• Calculated formula: C21 H22 O3 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)c1c(C)oc2c1cc(cc2)C1CCCC1
• Title of publication: 5-Cyclopentyl-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: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o592
• a: 10.5452 ± 0.0007 Å
• b: 6.3093 ± 0.0004 Å
• c: 13.7813 ± 0.0009 Å
• α: 90°
• β: 91.626 ± 0.004°
• γ: 90°
• Cell volume: 916.54 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0601
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes