Information card for entry 2239483

Structure parameters

• Chemical name: 5-Bromo-3-cyclohexylsulfinyl-2,4,6-trimethyl-1-benzofuran
• Formula: C17 H21 Br O2 S
• Calculated formula: C17 H21 Br O2 S
• SMILES: Cc1oc2c(c1S(=O)(=O)C1CCCCC1)c(C)c(c(c2)C)Br
• Title of publication: 5-Bromo-3-cyclohexylsulfinyl-2,4,6-trimethyl-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: o310
• a: 5.9051 ± 0.0004 Å
• b: 11.706 ± 0.0009 Å
• c: 12.7906 ± 0.001 Å
• α: 65.839 ± 0.004°
• β: 85.795 ± 0.004°
• γ: 83.394 ± 0.004°
• Cell volume: 801.01 ± 0.11 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: 0.0456
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes