Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7227609
Preview
| Coordinates | 7227609.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | ethyl (E)-4-((2-oxopiperidin-1-yl)diazenyl)benzoate |
|---|---|
| Formula | C14 H17 N3 O3 |
| Calculated formula | C14 H17 N3 O3 |
| SMILES | c1cc(ccc1/N=N/N1CCCCC1=O)C(=O)OCC |
| Title of publication | Oxidation of diazenyl-protected N-heterocycles – a new entry to functionalized lactams |
| Authors of publication | Petrović, Martina; Scarpi, Dina; Nieger, Martin; Jung, Nicole; Occhiato, Ernesto G.; Bräse, Stefan |
| Journal of publication | RSC Adv. |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 16 |
| Pages of publication | 9461 |
| a | 14.7907 ± 0.0003 Å |
| b | 7.09 ± 0.0002 Å |
| c | 12.8103 ± 0.0003 Å |
| α | 90° |
| β | 98.877 ± 0.001° |
| γ | 90° |
| Cell volume | 1327.27 ± 0.06 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0389 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0864 |
| Weighted residual factors for all reflections included in the refinement | 0.0899 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7227609.cif |
| 191180 | 2017-02-01 | cif/ Adding structures of 7227607, 7227608, 7227609 via cif-deposit CGI script. |
7227609.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.