Information card for entry 4127077

Structure parameters

• Formula: C23 H22 Br F3 N2 O5
• Calculated formula: C23 H22 Br F3 N2 O5
• SMILES: Brc1ccc(cc1)[C@@H]1N[C@@]([C@@H]([C@@]1(C)C(F)(F)F)C(=O)c1ccc(N(=O)=O)cc1)(C(=O)OCC)C
• 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: 10.5499 ± 0.0006 Å
• b: 19.6382 ± 0.0011 Å
• c: 11.6438 ± 0.0006 Å
• α: 90°
• β: 96.629 ± 0.002°
• γ: 90°
• Cell volume: 2396.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No