Information card for entry 4037677

Structure parameters

• Formula: C18 H20 O4 S2
• Calculated formula: C18 H20 O4 S2
• SMILES: c1(ccc(cc1)C)S(=O)(=O)C(C(=O)c1ccc(cc1)OC)CSC
• Title of publication: Acid-Controlled Access to β-Sulfenyl Ketones and ,β-Disulfonyl Ketones by Pummerer Reaction of β-Keto Sulfones and Sulfoxides.
• Authors of publication: Fan, Jian; Zhao, Yiming; Zhang, Jitan; Xie, Meihua; Zhang, Yuzhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 5.685 ± 0.0004 Å
• b: 15.5496 ± 0.0013 Å
• c: 20.7033 ± 0.0015 Å
• α: 90°
• β: 91.102 ± 0.001°
• γ: 90°
• Cell volume: 1829.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1613
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No