Information card for entry 7158522

Structure parameters

• Formula: C10 H16 O5 S
• Calculated formula: C10 H16 O5 S
• SMILES: S(C)(C)=C(C(=O)OCC)C(=O)C(=O)OCC
• Title of publication: MnSO₄-promoted S-O bond cleavage for synthesizing functionalized sulfonium ylides from activated alkynes and sulfoxides.
• Authors of publication: Chen, Wei-Li; Liu, Zhang-Wei; Wang, Ying-Chun; Ma, Xiao-Pan; Mo, Dong-Liang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1656 - 1661
• a: 5.457 ± 0.002 Å
• b: 10.698 ± 0.005 Å
• c: 21.399 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1249.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1014
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No