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Information card for entry 1547586
Preview
| Coordinates | 1547586.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H18 N2 O3 |
|---|---|
| Calculated formula | C15 H18 N2 O3 |
| SMILES | O(C)C(=O)[C@]12N(C(=O)c3ncccc3)[C@H](CCC1)CC2.O(C)C(=O)[C@@]12N(C(=O)c3ncccc3)[C@@H](CCC1)CC2 |
| 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 | 13.8893 ± 0.0018 Å |
| b | 8.4698 ± 0.0011 Å |
| c | 12.0582 ± 0.0016 Å |
| α | 90° |
| β | 107.287 ± 0.002° |
| γ | 90° |
| Cell volume | 1354.4 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0745 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1547586.cif |
| 201737 | 2017-10-05 | cif/ Adding structures of 1547586 via cif-deposit CGI script. |
1547586.cif |
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Users of the data should acknowledge the original authors of the
structural data.