Information card for entry 2231736

Structure parameters

• Chemical name: 3-Cyclohexylsulfonyl-2-methyl-5-propyl-1-benzofuran
• Formula: C18 H24 O3 S
• Calculated formula: C17.996 H24 O3 S
• SMILES: CCCc1ccc2c(c1)c(c(o2)C)S(=O)(=O)C1CCCCC1
• Title of publication: 3-Cyclohexylsulfonyl-2-methyl-5-propyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2262
• a: 5.735 ± 0.002 Å
• b: 23.713 ± 0.009 Å
• c: 12.618 ± 0.005 Å
• α: 90°
• β: 100.389 ± 0.01°
• γ: 90°
• Cell volume: 1687.8 ± 1.1 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0612
• Weighted residual factors for significantly intense reflections: 0.1412
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes