Information card for entry 2239441

Structure parameters

• Chemical name: 3-(2-Bromophenylsulfonyl)-5-cyclohexyl-2-methyl-1-benzofuran
• Formula: C21 H21 Br O3 S
• Calculated formula: C21 H21 Br O3 S
• SMILES: Cc1oc2c(c1S(=O)(=O)c1ccccc1Br)cc(cc2)C1CCCCC1
• Title of publication: 3-(2-Bromophenylsulfonyl)-5-cyclohexyl-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: 3
• Pages of publication: o324
• a: 7.3548 ± 0.0001 Å
• b: 20.4554 ± 0.0004 Å
• c: 12.6801 ± 0.0002 Å
• α: 90°
• β: 92.463 ± 0.001°
• γ: 90°
• Cell volume: 1905.9 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes