Information card for entry 2233135

Structure parameters

• Chemical name: 3-(4-Bromophenylsulfinyl)-5-cyclohexyl-2-methyl-1-benzofuran
• Formula: C21 H21 Br O2 S
• Calculated formula: C21 H21 Br O2 S
• SMILES: Brc1ccc(S(=O)c2c3cc(ccc3oc2C)C2CCCCC2)cc1
• Title of publication: 3-(4-Bromophenylsulfinyl)-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: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o205
• a: 16.734 ± 0.0004 Å
• b: 8.829 ± 0.0002 Å
• c: 13.0178 ± 0.0003 Å
• α: 90°
• β: 105.197 ± 0.001°
• γ: 90°
• Cell volume: 1856.05 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0582
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes