Information card for entry 2239230

Structure parameters

• Chemical name: 5-Cyclohexyl-3-(2-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Formula: C21 H21 F O3 S
• Calculated formula: C21 H21 F O3 S
• SMILES: Cc1oc2c(c1S(=O)(=O)c1ccccc1F)cc(cc2)C1CCCCC1
• Title of publication: 5-Cyclohexyl-3-(2-fluorophenylsulfonyl)-2-methyl-1-benzofuran
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 4
• Pages of publication: o466
• a: 9.0481 ± 0.0002 Å
• b: 10.5301 ± 0.0002 Å
• c: 10.6312 ± 0.0002 Å
• α: 106.025 ± 0.001°
• β: 92.561 ± 0.001°
• γ: 110.852 ± 0.001°
• Cell volume: 898.19 ± 0.03 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: 0.0442
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes