Information card for entry 2221326

Structure parameters

• Chemical name: 3-Methylbutyl 2-(5-iodo-3-methylsulfinyl-1-benzofuran-2-yl)acetate
• Formula: C16 H19 I O4 S
• Calculated formula: C16 H19 I O4 S
• SMILES: Ic1cc2c(S(=O)C)c(CC(=O)OCCC(C)C)oc2cc1
• Title of publication: 3-Methylbutyl 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: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o924
• a: 10.6726 ± 0.0009 Å
• b: 15.423 ± 0.001 Å
• c: 10.7343 ± 0.0009 Å
• α: 90°
• β: 102.334 ± 0.002°
• γ: 90°
• Cell volume: 1726.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes