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Information card for entry 1549274
Preview
| Coordinates | 1549274.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H92 Cl2 Cu2 N4 O4 P4 |
|---|---|
| Calculated formula | C64 H92 Cl2 Cu2 N4 O4 P4 |
| SMILES | [Cu]123([Cu]4([Cl]1)([P@]1(C(C)(C)C)CN(C(=O)C(C)(C)C)c5cccc(c6c7[P@]4(CN(C(=O)C(C)(C)C)c7ccc6)C(C)(C)C)c15)[Cl]2)[P@]1(c2c(N(C(=O)C(C)(C)C)C1)cccc2c1cccc2N(C[P@]3(C(C)(C)C)c12)C(=O)C(C)(C)C)C(C)(C)C |
| Title of publication | Copper-catalyzed asymmetric hydrogenation of 2-substituted ketones <i>via</i> dynamic kinetic resolution. |
| Authors of publication | Zatolochnaya, Olga V.; Rodríguez, Sonia; Zhang, Yongda; Lao, Kendricks S.; Tcyrulnikov, Sergei; Li, Guisheng; Wang, Xiao-Jun; Qu, Bo; Biswas, Soumik; Mangunuru, Hari P. R.; Rivalti, Daniel; Sieber, Joshua D.; Desrosiers, Jean-Nicolas; Leung, Joyce C.; Grinberg, Nelu; Lee, Heewon; Haddad, Nizar; Yee, Nathan K.; Song, Jinhua J.; Kozlowski, Marisa C.; Senanayake, Chris H. |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 19 |
| Pages of publication | 4505 - 4510 |
| a | 13.69 ± 0.0007 Å |
| b | 16.8264 ± 0.0008 Å |
| c | 30.4315 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7010 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 99.99 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 | 0.0407 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.1064 |
| Weighted residual factors for all reflections included in the refinement | 0.1105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 228742 (current) | 2019-11-17 | cif/ Updating files of 1549273, 1549274 Original log message: Adding full bibliography for 1549273--1549274.cif. |
1549274.cif |
| 207434 | 2018-04-23 | cif/ Adding structures of 1549273, 1549274 via cif-deposit CGI script. |
1549274.cif |
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