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Information card for entry 1517707
Preview
| Coordinates | 1517707.cif |
|---|---|
| External links | PubChem |
| Formula | C10 H16 Cl N3 O3 |
|---|---|
| Calculated formula | C10 H16 Cl N3 O3 |
| SMILES | [Cl-].O(C(=O)N/N=C(c1c[nH+]ccc1)\C)CC.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 | 4.7804 ± 0.0002 Å |
| b | 9.9478 ± 0.0003 Å |
| c | 26.2508 ± 0.001 Å |
| α | 90° |
| β | 93.338 ± 0.003° |
| γ | 90° |
| Cell volume | 1246.22 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0382 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1095 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
1517707.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. |
1517707.cif |
| 123763 | 2014-09-12 | cif/ Adding structures of 1517707 via cif-deposit CGI script. |
1517707.cif |
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Users of the data should acknowledge the original authors of the
structural data.