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Information card for entry 4132909
Preview
| Coordinates | 4132909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 Br N4 O2 |
|---|---|
| Calculated formula | C15 H15 Br N4 O2 |
| SMILES | Brc1cc(NC(=O)c2ncccc2)c(nc1)N1CCOCC1 |
| Title of publication | Copper-Catalyzed Electrochemical C-H Amination of Arenes with Secondary Amines. |
| Authors of publication | Yang, Qi-Liang; Wang, Xiang-Yang; Lu, Jia-Yan; Zhang, Li-Pu; Fang, Ping; Mei, Tian-Sheng |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 36 |
| Pages of publication | 11487 - 11494 |
| a | 16.6835 ± 0.001 Å |
| b | 13.0751 ± 0.0007 Å |
| c | 7.3965 ± 0.0005 Å |
| α | 90° |
| β | 105.815 ± 0.002° |
| γ | 90° |
| Cell volume | 1552.39 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.04 |
| Weighted residual factors for significantly intense reflections | 0.1057 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132909.cif |
| 242784 | 2019-11-26 | cif/ Adding structures of 4132909 via cif-deposit CGI script. |
4132909.cif |
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Users of the data should acknowledge the original authors of the
structural data.