Information card for entry 2229959

Structure parameters

• Chemical name: 5-Bromo-3-cyclohexylsulfinyl-2,7-dimethyl-1-benzofuran
• Formula: C16 H19 Br O2 S
• Calculated formula: C16 H19 Br O2 S
• SMILES: Brc1cc2c(c(oc2c(c1)C)C)S(=O)C1CCCCC1
• Title of publication: 5-Bromo-3-cyclohexylsulfinyl-2,7-dimethyl-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: o1039
• a: 6.3957 ± 0.0002 Å
• b: 11.2576 ± 0.0003 Å
• c: 12.0384 ± 0.0003 Å
• α: 104.726 ± 0.002°
• β: 101.426 ± 0.001°
• γ: 106.38 ± 0.001°
• Cell volume: 769.53 ± 0.04 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: 0.0425
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes