Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4515709
Preview
| Coordinates | 4515709.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H12 N2 O4 |
|---|---|
| Calculated formula | C17 H12 N2 O4 |
| SMILES | O1n2c(CC1)c(c1cc(ccc1c2=O)N(=O)=O)c1ccccc1 |
| Title of publication | Cu-Catalyzed Radical Cascade Annulations of Alkyne-Tethered N-Alkoxyamides with Air: Facile Access to Isoxazolidine/1,2-Oxazinane-Fused Isoquinolin-1(2H)-ones |
| Authors of publication | Chen, Fei; Lai, Sheng-Qiang; Zhu, Fei-Fei; Meng, Qiang; Jiang, Yu; Yu, Wei; Han, Bing |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 9 |
| Pages of publication | 8925 |
| a | 6.8554 ± 0.0003 Å |
| b | 18.0992 ± 0.0007 Å |
| c | 11.1588 ± 0.0004 Å |
| α | 90° |
| β | 92.472 ± 0.004° |
| γ | 90° |
| Cell volume | 1383.26 ± 0.09 Å3 |
| Cell temperature | 290.04 ± 0.1 K |
| Ambient diffraction temperature | 290.04 ± 0.1 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1318 |
| Weighted residual factors for all reflections included in the refinement | 0.1364 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4515709.cif |
| 225841 | 2019-11-10 | cif/ Adding structures of 4515709 via cif-deposit CGI script. |
4515709.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.