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Information card for entry 4127076
Preview
Coordinates | 4127076.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C24 H24 Br Cl F3 N O3 |
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Calculated formula | C24 H24 Br Cl F3 N O3 |
SMILES | Brc1ccc([C@@H]2N[C@@]([C@@]([C@@H]2C(=O)c2ccc(Cl)cc2)(C)C(F)(F)F)(C(=O)OCC)CC)cc1 |
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 | 11.6781 ± 0.0004 Å |
b | 13.5026 ± 0.0004 Å |
c | 15.291 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2411.16 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 7 |
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 | 0.0477 |
Residual factor for significantly intense reflections | 0.0329 |
Weighted residual factors for significantly intense reflections | 0.0728 |
Weighted residual factors for all reflections included in the refinement | 0.0793 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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