Information card for entry 4127075

Structure parameters

• Formula: C22 H20 Br Cl F3 N O3
• Calculated formula: C22 H20 Br Cl F3 N O3
• SMILES: Brc1ccc(cc1)[C@@H]1N[C@]([C@]([C@H]1C(=O)c1ccc(Cl)cc1)(C)C(F)(F)F)(C)C(=O)OC
• Title of publication: Enantioselective Regiodivergent Synthesis of Chiral Pyrrolidines with Two Quaternary Stereocenters via Ligand-Controlled Cop-per(I)-Catalyzed Asymmetric 1,3-Dipolar Cycloadditions.
• Authors of publication: Xu, Shan; Zhang, Zhan-Ming; Xu, Bing; Liu, Bing; Liu, Yuanyuan; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 22.803 ± 0.002 Å
• b: 8.0763 ± 0.0008 Å
• c: 13.3188 ± 0.0014 Å
• α: 90°
• β: 117.96 ± 0.003°
• γ: 90°
• Cell volume: 2166.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0787
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No