Information card for entry 4033964

Structure parameters

• Formula: C23 H20 O4 S Se
• Calculated formula: C23 H20 O4 S Se
• SMILES: [Se](C(=C(S(=O)(=O)c1ccccc1)\C(=O)OCC)/c1ccccc1)c1ccccc1
• Title of publication: Visible Light-Induced Co- or Cu-Catalyzed Selenosulfonylation of Alkynes: Synthesis of β-(Seleno)vinyl Sulfones.
• Authors of publication: Zhang, Rong; Xu, Pei; Wang, Shun-Yi; Ji, Shun-Jun
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 19
• Pages of publication: 12324 - 12333
• a: 8.486 ± 0.001 Å
• b: 15.1787 ± 0.0018 Å
• c: 16.604 ± 0.002 Å
• α: 90°
• β: 97.43 ± 0.004°
• γ: 90°
• Cell volume: 2120.7 ± 0.4 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: 0.0582
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No