Information card for entry 2229739

Structure parameters

• Chemical name: 5-Cyclohexyl-3-(4-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Formula: C21 H21 F O3 S
• Calculated formula: C21 H21 F O3 S
• SMILES: S(=O)(=O)(c1c2cc(ccc2oc1C)C1CCCCC1)c1ccc(F)cc1
• Title of publication: 5-Cyclohexyl-3-(4-fluorophenylsulfonyl)-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: o767
• a: 9.2014 ± 0.0003 Å
• b: 10.2563 ± 0.0004 Å
• c: 11.1105 ± 0.0004 Å
• α: 80.564 ± 0.002°
• β: 66.317 ± 0.002°
• γ: 71.825 ± 0.002°
• Cell volume: 911.41 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes