Information card for entry 2220135

Structure parameters

• Chemical name: Isopropyl 2-(5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C15 H17 I O4 S
• Calculated formula: C15 H17 I O4 S
• SMILES: Ic1cc2c(S(=O)C)c(CC(=O)OC(C)C)oc2c(c1)C
• Title of publication: Isopropyl 2-(5-iodo-7-methyl-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: o2431
• a: 17.615 ± 0.002 Å
• b: 10.0905 ± 0.0007 Å
• c: 19.144 ± 0.001 Å
• α: 90°
• β: 99.177 ± 0.002°
• γ: 90°
• Cell volume: 3359.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes