Information card for entry 2229811

Structure parameters

• Chemical name: 3-Cyclohexylsulfonyl-5-isopropyl-2-methyl-1-benzofuran
• Formula: C18 H24 O3 S
• Calculated formula: C18 H24 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C(C)C)C1CCCCC1
• Title of publication: 3-Cyclohexylsulfonyl-5-isopropyl-2-methyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o749
• a: 5.7117 ± 0.0001 Å
• b: 23.5045 ± 0.0004 Å
• c: 12.798 ± 0.0002 Å
• α: 90°
• β: 102.08 ± 0.001°
• γ: 90°
• Cell volume: 1680.09 ± 0.05 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: 0.0542
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes