Information card for entry 2220922

Structure parameters

• Chemical name: Butyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C15 H17 Br O4 S
• Calculated formula: C15 H17 Br O4 S
• Title of publication: Butyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Authors of publication: Choi, Hong Dae; Seo, Pil Ja; Son, Byeng Wha; Lee, Uk
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o265
• a: 8.42 ± 0.001 Å
• b: 10.255 ± 0.001 Å
• c: 10.306 ± 0.001 Å
• α: 97.503 ± 0.002°
• β: 99.711 ± 0.002°
• γ: 108.678 ± 0.002°
• Cell volume: 814.55 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.043
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes