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Information card for entry 1547583
Preview
| Coordinates | 1547583.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H20 N2 O |
|---|---|
| Calculated formula | C16 H20 N2 O |
| SMILES | O=C(N1C[C@@H]2CC[C@@H]3[C@]2(C3)C1(C)C)c1ncccc1 |
| Title of publication | Polycyclic Azetidines and Pyrrolidines via Palladium-Catalyzed Intramolecular Amination of Unactivated C(sp3)-H Bonds. |
| Authors of publication | Zhao, Jie; Zhao, Xiao-Jing; Cao, Pei; Liu, Ji-Kai; Wu, Bin |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 18 |
| Pages of publication | 4880 - 4883 |
| a | 6.1299 ± 0.0002 Å |
| b | 13.8742 ± 0.0004 Å |
| c | 15.703 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1335.5 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1667 |
| Weighted residual factors for all reflections included in the refinement | 0.1679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547583.cif |
| 201734 | 2017-10-05 | cif/ Adding structures of 1547583 via cif-deposit CGI script. |
1547583.cif |
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Users of the data should acknowledge the original authors of the
structural data.