Information card for entry 4035280

Structure parameters

• Formula: C22 H22 Br F3 N2 O5
• Calculated formula: C22 H22 Br F3 N2 O5
• SMILES: Brc1ccc(cc1)[C@@H]1N([C@]([C@H](C(=O)OC)N1)(C(F)(F)F)C(=O)OCC)c1ccc(cc1)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: 28.603 ± 0.007 Å
• b: 8.1356 ± 0.0019 Å
• c: 10.639 ± 0.002 Å
• α: 90°
• β: 107.989 ± 0.003°
• γ: 90°
• Cell volume: 2354.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No