Information card for entry 2229142

Structure parameters

• Chemical name: 5-Bromo-3-cyclohexylsulfinyl-2-methyl-1-benzofuran
• Formula: C15 H17 Br O2 S
• Calculated formula: C15 H17 Br O2 S
• SMILES: Brc1cc2c(S(=O)C3CCCCC3)c(oc2cc1)C
• Title of publication: 5-Bromo-3-cyclohexylsulfinyl-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: 2
• Pages of publication: o527
• a: 12.1842 ± 0.0002 Å
• b: 9.0281 ± 0.0001 Å
• c: 26.6191 ± 0.0004 Å
• α: 90°
• β: 97.702 ± 0.001°
• γ: 90°
• Cell volume: 2901.69 ± 0.07 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: 0.0579
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes