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Information card for entry 7128147
Preview
| Coordinates | 7128147.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 Br N O4 |
|---|---|
| Calculated formula | C15 H16 Br N O4 |
| SMILES | Brc1ccc(cc1)[C@@H](C#C)N(CC(=O)OC)CC(=O)OC |
| Title of publication | Asymmetric copper-catalyzed propargylic amination with amine hydrochloride salts. |
| Authors of publication | Huang, Jian; Kong, Han-Han; Li, Si-Jia; Zhang, Rui-Jin; Qian, Hao-Dong; Li, Dan-Ran; He, Jin-Yu; Zheng, Yi-Nuo; Xu, Hao |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2021 |
| Journal volume | 57 |
| Journal issue | 38 |
| Pages of publication | 4674 - 4677 |
| a | 6.6884 ± 0.001 Å |
| b | 13.82 ± 0.002 Å |
| c | 8.53 ± 0.0013 Å |
| α | 90° |
| β | 92.21 ± 0.002° |
| γ | 90° |
| Cell volume | 787.9 ± 0.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0639 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1662 |
| Weighted residual factors for all reflections included in the refinement | 0.1663 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.202 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7128147.cif |
| 265905 | 2021-06-05 | cif/ Updating files of 7128147 Original log message: Adding full bibliography for 7128147.cif. |
7128147.cif |
| 263955 | 2021-04-08 | cif/ Adding structures of 7128147 via cif-deposit CGI script. |
7128147.cif |
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Users of the data should acknowledge the original authors of the
structural data.