Information card for entry 2222670

Structure parameters

• Chemical name: Ethyl 2-(5-fluoro-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C13 H13 F O4 S
• Calculated formula: C13 H13 F O4 S
• SMILES: S(=O)(c1c2c(oc1CC(=O)OCC)ccc(F)c2)C
• Title of publication: Ethyl 2-(5-fluoro-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: 8
• Pages of publication: o1826
• a: 7.8821 ± 0.0005 Å
• b: 9.0922 ± 0.0005 Å
• c: 10.4354 ± 0.0006 Å
• α: 73.682 ± 0.001°
• β: 79.155 ± 0.001°
• γ: 66.622 ± 0.001°
• Cell volume: 656.31 ± 0.07 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0406
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes