Information card for entry 2229988

Structure parameters

• Chemical name: 3-Cyclohexylsulfonyl-2,5-dimethyl-1-benzofuran
• Formula: C16 H20 O3 S
• Calculated formula: C16 H20 O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C)C1CCCCC1
• Title of publication: 3-Cyclohexylsulfonyl-2,5-dimethyl-1-benzofuran
• Authors of publication: Seo, Pil Ja; Choi, Hong Dae; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1225
• a: 5.6854 ± 0.0003 Å
• b: 21.2391 ± 0.0013 Å
• c: 12.3944 ± 0.0007 Å
• α: 90°
• β: 99.295 ± 0.003°
• γ: 90°
• Cell volume: 1477.01 ± 0.15 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: 0.0573
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes