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Information card for entry 4132906
Preview
| Coordinates | 4132906.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H17 N3 O2 |
|---|---|
| Calculated formula | C18 H17 N3 O2 |
| SMILES | O=C(Nc1ccc(cc1N1CCOCC1)C#C)c1ncccc1 |
| 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 | 6.4918 ± 0.0002 Å |
| b | 15.5506 ± 0.0004 Å |
| c | 15.7687 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1591.87 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0826 |
| Weighted residual factors for all reflections included in the refinement | 0.0861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
4132906.cif |
| 242781 | 2019-11-26 | cif/ Adding structures of 4132906 via cif-deposit CGI script. |
4132906.cif |
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Users of the data should acknowledge the original authors of the
structural data.