Information card for entry 2220095

Structure parameters

• Chemical name: Isopropyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C14 H15 I O4 S
• Calculated formula: C14 H15 I O4 S
• SMILES: Ic1cc2c(S(=O)C)c(oc2cc1)CC(=O)OC(C)C
• Title of publication: Isopropyl 2-(5-iodo-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: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2384
• a: 8.0584 ± 0.0007 Å
• b: 10.1959 ± 0.0009 Å
• c: 10.8367 ± 0.0009 Å
• α: 70.369 ± 0.002°
• β: 81.926 ± 0.002°
• γ: 66.882 ± 0.001°
• Cell volume: 771.24 ± 0.12 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: 0.0359
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes