Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517706
Preview
| Coordinates | 1517706.cif |
|---|---|
| External links | PubChem |
| Formula | C8 H15 Cl N4 O3 |
|---|---|
| Calculated formula | C8 H15 Cl N4 O3 |
| SMILES | [Cl-].[nH+]1cccc(c1)/C(=N/NC(=O)N)C.O.O |
| Title of publication | Synthesis, characterization, DFT calculations and biological activity of derivatives of 3-acetylpyridine and the zinc(II) complex with the condensation product of 3-acetylpyridine and semicarbazide |
| Authors of publication | Bozidar Cobeljic; Andrej Pevec; Iztok Turel; Marcel Swart; Dragana Mitic; Marina Milenkovic; Ivanka Markovic; Maja Jovanovic; Dusan Sladic; Marko Jeremic; Katarina Andelkovic |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 404 |
| Pages of publication | 5 - 12 |
| a | 6.6772 ± 0.0003 Å |
| b | 8.9768 ± 0.0003 Å |
| c | 11.07 ± 0.0005 Å |
| α | 113.504 ± 0.002° |
| β | 94.574 ± 0.003° |
| γ | 100.428 ± 0.003° |
| Cell volume | 589.88 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0571 |
| Weighted residual factors for significantly intense reflections | 0.153 |
| Weighted residual factors for all reflections included in the refinement | 0.1594 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.178 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1517706.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1517706.cif |
| 123762 | 2014-09-12 | cif/ Adding structures of 1517706 via cif-deposit CGI script. |
1517706.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.