Information card for entry 4037722

Structure parameters

• Formula: C22 H23 N O3 Se
• Calculated formula: C22 H23 N O3 Se
• SMILES: [Se]([C@@]1(C(=O)OC23CC4CC(C2)CC(C3)C4)CCc2c(C1=O)cccc2)C#N
• Title of publication: Lewis Acid-Catalyzed Asymmetric Selenocyanation of β-Ketoesters with N-Selenocyanatosaccharin.
• Authors of publication: Wu, Di; Qiu, Jiashen; Li, Chengqiu; Yuan, Lexia; Yin, Hongquan; Chen, Fu-Xue
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 12.484 ± 0.002 Å
• b: 15.984 ± 0.003 Å
• c: 20.269 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4044.6 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0787
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No