Information card for entry 4033885

Structure parameters

• Formula: C18 H14 O2 S
• Calculated formula: C18 H14 O2 S
• SMILES: S(=O)(=O)(c1ccc2ccccc2c1)/C=C/c1ccccc1
• Title of publication: Aerobic Copper-Catalyzed Synthesis of (<i>E</i>)-Vinyl Sulfones by Direct C-S Bond Oxidative Coupling.
• Authors of publication: Liang, Xiao; Xiong, Mingteng; Zhu, Heping; Shen, Kexin; Pan, Yuanjiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 17
• Pages of publication: 11210 - 11218
• a: 5.8825 ± 0.0007 Å
• b: 7.6219 ± 0.001 Å
• c: 31.585 ± 0.004 Å
• α: 90°
• β: 92.41 ± 0.005°
• γ: 90°
• Cell volume: 1414.9 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 K
• Number of distinct elements: 4
• 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: 0.0781
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.193
• Weighted residual factors for all reflections included in the refinement: 0.1966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No