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Information card for entry 1553574
Preview
| Coordinates | 1553574.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H23 Br N O3 P |
|---|---|
| Calculated formula | C19 H23 Br N O3 P |
| SMILES | Brc1ccc(cc1)N[C@H](c1ccccc1)C(=C)P(=O)(OCC)OCC |
| Title of publication | Palladium-catalyzed asymmetric allylic amination: enantioselective synthesis of chiral α-methylene substituted β-aminophosphonates |
| Authors of publication | Wang, Xubin; Wang, Xiaoming; Han, Zhaobin; Wang, Zheng; Ding, Kuiling |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 2 |
| Pages of publication | 271 |
| a | 9.8916 ± 0.0007 Å |
| b | 26.4389 ± 0.0019 Å |
| c | 7.7778 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2034.1 ± 0.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0454 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 235157 (current) | 2019-11-23 | cif/ Adding structures of 1553574 via cif-deposit CGI script. |
1553574.cif |
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