Information card for entry 2239227

Structure parameters

• Chemical name: 5-Cyclopentyl-2-methyl-3-(3-methylphenylsulfonyl)-1-benzofuran
• Formula: C21 H22 O3 S
• Calculated formula: C21 H22 O3 S
• SMILES: Cc1cccc(c1)S(=O)(=O)c1c(C)oc2c1cc(cc2)C1CCCC1
• Title of publication: 5-Cyclopentyl-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: o481
• a: 18.2293 ± 0.0007 Å
• b: 6.1955 ± 0.0003 Å
• c: 15.9471 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1801.06 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes