Information card for entry 1560129

Structure parameters

• Formula: C22 H19 N O3 S Se
• Calculated formula: C22 H19 N O3 S Se
• SMILES: [Se](c1ccccc1)C[C@H]1OC(=N\S(=O)(=O)c2ccc(cc2)C)/c2c1cccc2
• Title of publication: The sunlight-promoted aerobic selective cyclization of olefinic amides and diselenides
• Authors of publication: Hua, Jiawei; Bian, Mixue; Ma, Tao; Yang, Man; He, Wei; Yang, Zhao; Liu, ChengKou; Fang, Zheng; Guo, Kai
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 6
• Pages of publication: 2299 - 2305
• a: 7.2473 ± 0.0001 Å
• b: 12.2693 ± 0.0002 Å
• c: 10.9251 ± 0.0001 Å
• α: 90°
• β: 90.353 ± 0.001°
• γ: 90°
• Cell volume: 971.43 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0306
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No