Information card for entry 2219998

Structure parameters

• Chemical name: 5-Bromo-2,4,6-trimethyl-3-methylsulfinyl-1-benzofuran
• Formula: C12 H13 Br O2 S
• Calculated formula: C12 H13 Br O2 S
• Title of publication: 5-Bromo-2,4,6-trimethyl-3-methylsulfinyl-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: 11
• Pages of publication: o2117
• a: 28.128 ± 0.004 Å
• b: 11.013 ± 0.001 Å
• c: 8.052 ± 0.001 Å
• α: 90°
• β: 102.29 ± 0.002°
• γ: 90°
• Cell volume: 2437.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes