Information card for entry 2220639

Structure parameters

• Chemical name: Propyl 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)OCCC
• Title of publication: Propyl 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: 1
• Pages of publication: o151
• a: 8.5468 ± 0.0004 Å
• b: 10.0329 ± 0.0005 Å
• c: 10.3239 ± 0.0005 Å
• α: 72.442 ± 0.001°
• β: 81.345 ± 0.001°
• γ: 65.088 ± 0.001°
• Cell volume: 765.21 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0325
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes