Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1547585
Preview
| Coordinates | 1547585.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 N2 O3 |
|---|---|
| Calculated formula | C13 H14 N2 O3 |
| SMILES | OC(=O)[C@@]12N(C(=O)c3ncccc3)[C@@H](C1)CCC2.OC(=O)[C@]12N(C(=O)c3ncccc3)[C@H](C1)CCC2 |
| 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 | 6.1525 ± 0.0011 Å |
| b | 9.8018 ± 0.0017 Å |
| c | 10.5143 ± 0.0019 Å |
| α | 99.556 ± 0.002° |
| β | 103.113 ± 0.002° |
| γ | 102.27 ± 0.002° |
| Cell volume | 587.94 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0449 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.097 |
| 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. |
1547585.cif |
| 201736 | 2017-10-05 | cif/ Adding structures of 1547585 via cif-deposit CGI script. |
1547585.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.