Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4036419
Preview
| Coordinates | 4036419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2,4,9,9-Tetramethyl-11-oxo-12-phenyl-7,8,9,10,11,12- hexahydropyrimido[1',2':1,5][1,2,4]triazolo[3,4-b]quinazolin-5-ium perchlorate |
|---|---|
| Formula | C22 H24 Cl N5 O5 |
| Calculated formula | C22 H24 Cl N5 O5 |
| SMILES | Cl(=O)(=O)(=O)[O-].N1C2=C(C(=O)CC(C2)(C)C)[C@H](n2c3nc(cc([n+]3nc12)C)C)c1ccccc1 |
| Title of publication | Diversity Oriented Synthesis of Polycyclic Heterocycles through the Condensation of 2-Amino[1,2,4]triazolo[1,5-a]pyrimidines with 1,3-Diketones. |
| Authors of publication | Pyatakov, Dmitry A.; Sokolov, Andrey N.; Astakhov, Alexander V.; Chernenko, Andrey Yu; Fakhrutdinov, Artem N.; Rybakov, Victor B.; Chernyshev, Vladimir V.; Chernyshev, Victor M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 21 |
| Pages of publication | 10694 - 10709 |
| a | 6.08 ± 0.002 Å |
| b | 11.239 ± 0.004 Å |
| c | 16.514 ± 0.007 Å |
| α | 90° |
| β | 93.52 ± 0.02° |
| γ | 90° |
| Cell volume | 1126.3 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1096 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.885 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4036419.cif |
| 234663 | 2019-11-23 | cif/ Adding structures of 4036419 via cif-deposit CGI script. |
4036419.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.