Information card for entry 7158335

Structure parameters

• Formula: C11 H9 I O4 S
• Calculated formula: C11 H9 I O4 S
• SMILES: IC(=C\SC)\C(=O)Oc1cc2OCOc2cc1
• Title of publication: Selective difunctionalization of electron-deficient alkynes: access to (<i>E</i>)-2-iodo-3-(methylthio)acrylate.
• Authors of publication: Lu, Ling-Hui; Ou, Guangchuan; Zhao, Xiongjie; Wang, Yufei; Chen, Xuelian; Liao, Wenjun; Li, Shundan; Wu, Chao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 37
• Pages of publication: 8128 - 8132
• a: 11.705 ± 0.004 Å
• b: 15.007 ± 0.005 Å
• c: 7.459 ± 0.002 Å
• α: 90°
• β: 105.239 ± 0.003°
• γ: 90°
• Cell volume: 1264.2 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0342
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No