Information card for entry 2230080

Structure parameters

• Chemical name: 5-Cyclohexyl-3-(3-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)c1cccc(F)c1
• Title of publication: 5-Cyclohexyl-3-(3-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: 5
• Pages of publication: o1053
• a: 9.0456 ± 0.0002 Å
• b: 10.1996 ± 0.0002 Å
• c: 10.4216 ± 0.0002 Å
• α: 89.915 ± 0.001°
• β: 70.461 ± 0.001°
• γ: 83.775 ± 0.001°
• Cell volume: 900.18 ± 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: 0.0462
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes