Information card for entry 2239216

Structure parameters

• Chemical name: 5-Bromo-2,4,6-trimethyl-3-(3-methylphenylsulfinyl)-1-benzofuran
• Formula: C18 H17 Br O2 S
• Calculated formula: C18 H17 Br O2 S
• SMILES: c1(c2c(c(c(cc2oc1C)C)Br)C)S(=O)c1cccc(c1)C
• Title of publication: 5-Bromo-2,4,6-trimethyl-3-(3-methylphenylsulfinyl)-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: 4
• Pages of publication: o435
• a: 6.2336 ± 0.0001 Å
• b: 11.0353 ± 0.0002 Å
• c: 12.9149 ± 0.0002 Å
• α: 69.384 ± 0.001°
• β: 76.421 ± 0.001°
• γ: 76.799 ± 0.001°
• Cell volume: 797.84 ± 0.02 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: 0.029
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0697
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes