Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4519170
Preview
| Coordinates | 4519170.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 F7 N3 O5 |
|---|---|
| Calculated formula | C21 H18 F7 N3 O5 |
| Title of publication | Palladium-Catalyzed β-C(sp3)–H Nitrooxylation of Ketones and Amides Using Practical Oxidants |
| Authors of publication | Xue, Yuan; Park, Han Seul; Jiang, Chao; Yu, Jin-Quan |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 14188 - 14193 |
| a | 9.0926 ± 0.0002 Å |
| b | 10.8538 ± 0.0003 Å |
| c | 11.6733 ± 0.0003 Å |
| α | 79.296 ± 0.001° |
| β | 87.955 ± 0.001° |
| γ | 81.181 ± 0.001° |
| Cell volume | 1118.57 ± 0.05 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1558 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271036 (current) | 2021-12-03 | cif/ Adding structures of 4519170 via cif-deposit CGI script. |
4519170.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.