Information card for entry 2221802

Structure parameters

• Chemical name: 2-Chloroethyl 2-(5-bromo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C13 H12 Br Cl O4 S
• Calculated formula: C13.008 H12 Br Cl1.004 O4 S
• Title of publication: 2-Chloroethyl 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: 5
• Pages of publication: o1025
• a: 8.495 ± 0.001 Å
• b: 9.882 ± 0.002 Å
• c: 10.277 ± 0.002 Å
• α: 71.095 ± 0.003°
• β: 80.331 ± 0.003°
• γ: 65.012 ± 0.002°
• Cell volume: 739.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0547
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes