Information card for entry 1560130

Structure parameters

• Formula: C22 H19 N O3 S Se
• Calculated formula: C22 H19 N O3 S Se
• SMILES: [Se](CC1N(S(=O)(=O)c2ccc(cc2)C)C(=O)c2ccccc12)c1ccccc1
• 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: 5.8297 ± 0.0004 Å
• b: 16.2078 ± 0.001 Å
• c: 20.9813 ± 0.0013 Å
• α: 90°
• β: 93.402 ± 0.003°
• γ: 90°
• Cell volume: 1979 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.01 K
• Number of distinct elements: 6
• 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: 0.065
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1592
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No