Information card for entry 2219408

Structure parameters

• Chemical name: 5-Bromo-2,4,6-trimethyl-3-phenylsulfinyl-1-benzofuran
• Formula: C17 H15 Br O2 S
• Calculated formula: C17 H15 Br O2 S
• SMILES: S(c1c2c(c(Br)c(cc2oc1C)C)C)(c1ccccc1)=O
• Title of publication: 5-Bromo-2,4,6-trimethyl-3-phenylsulfinyl-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: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1826
• a: 22.114 ± 0.002 Å
• b: 10.4281 ± 0.0008 Å
• c: 16.675 ± 0.001 Å
• α: 90°
• β: 125.767 ± 0.001°
• γ: 90°
• Cell volume: 3120.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0385
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes