Information card for entry 2231029

Structure parameters

• Chemical name: Ethyl 2-(5-cyclohexyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C19 H24 O4 S
• Calculated formula: C19 H24 O4 S
• SMILES: CCOC(=O)Cc1oc2c(c1S(=O)(=O)C)cc(cc2)C1CCCCC1
• Title of publication: Ethyl 2-(5-cyclohexyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• 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: 8
• Pages of publication: o1871
• a: 16.1065 ± 0.0007 Å
• b: 4.8485 ± 0.0002 Å
• c: 22.3653 ± 0.0011 Å
• α: 90°
• β: 91.01 ± 0.002°
• γ: 90°
• Cell volume: 1746.29 ± 0.14 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: 0.071
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1218
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes