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Information card for entry 4515819
Preview
| Coordinates | 4515819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C47 H44 F3 Fe N2 O6 P Pd S |
|---|---|
| Calculated formula | C47 H44 F3 Fe N2 O6 P Pd S |
| SMILES | [Pd]123([P@](N(CC)CC)(Oc4ccc5ccccc5c4c4c(O)ccc5ccccc45)[c]45[Fe]6789%10%11%12([cH]4[cH]6[cH]7[cH]58)[c]4([cH]9[cH]%10[cH]%11[cH]%124)C4=[N]1CCO4)C[CH]2=[CH]3c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-] |
| Title of publication | Pd-Catalyzed Asymmetric Cyclopropanation Reaction of Acyclic Amides with Allyl and Polyenyl Carbonates. Experimental and Computational Studies for the Origin of Cyclopropane Formation |
| Authors of publication | Huang, Jian-Qiang; Liu, Wei; Zheng, Bao-Hui; Liu, Xiu Yan; Yang, Zhen; Ding, Chang-Hua; Li, Hao; Peng, Qian; Hou, Xue-Long |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 1964 |
| a | 11.4924 ± 0.0008 Å |
| b | 18.4018 ± 0.0013 Å |
| c | 20.7858 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4395.8 ± 0.5 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 9 |
| 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 | 0.0381 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0748 |
| Weighted residual factors for all reflections included in the refinement | 0.0776 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287926 (current) | 2023-12-01 | cif/ Corrected the misspelt variants of the '_chemical_absolute_configuration' data name in entries 1502829, 1512241, 4070388, 4071587, 4079072, 4515819, 7016382, 7020092, 7107390, 7151643, 7207221. |
4515819.cif |
| 225924 | 2019-11-10 | cif/ Adding structures of 4515819 via cif-deposit CGI script. |
4515819.cif |
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