Information card for entry 4035321

Structure parameters

• Formula: C18 H20 O3 S2
• Calculated formula: C18 H20 O3 S2
• SMILES: S(=O)(=O)(c1ccccc1)C(SCCCC)C(=O)c1ccccc1
• Title of publication: Copper-Catalyzed Oxidative Trifunctionalization of Olefins: An Access to Functionalized β-Keto Thiosulfones.
• Authors of publication: Huang, Shuai; Thirupathi, Nuligonda; Tung, Chen-Ho; Xu, Zhenghu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 16
• Pages of publication: 9449 - 9455
• a: 13.75 ± 0.003 Å
• b: 8.4604 ± 0.0017 Å
• c: 15.96 ± 0.003 Å
• α: 90°
• β: 98.479 ± 0.002°
• γ: 90°
• Cell volume: 1836.3 ± 0.6 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571.15 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: 0.0509
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No