Information card for entry 4035279

Structure parameters

• Formula: C20 H20 Cl F3 N2 O3
• Calculated formula: C20 H20 Cl F3 N2 O3
• SMILES: COc1ccc(cc1)N1[C@H](c2ccc(cc2)Cl)N[C@@]([C@@H]1C(F)(F)F)(C)C(=O)OC
• Title of publication: Copper(I)-Catalyzed Asymmetric 1,3-Dipolar Cycloaddition of Azomethine Ylides with Fluorinated Imines: The Expanded Scope and Mechanism Insights.
• Authors of publication: Wei, Liang; Li, Qing-Hua; Wang, Chun-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11814 - 11824
• a: 10.1424 ± 0.0012 Å
• b: 10.9573 ± 0.0013 Å
• c: 19.058 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2118 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No