Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7060262
Preview
| Coordinates | 7060262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N4 O |
|---|---|
| Calculated formula | C22 H24 N4 O |
| SMILES | O=C1N(C(=N[C@]21[C@H](N(c1c(C2)cccc1)C)c1ccccc1)C)C.N#CC.O=C1N(C(=N[C@@]21[C@@H](N(c1c(C2)cccc1)C)c1ccccc1)C)C.N#CC |
| Title of publication | Imidazol-5-ones as a substrate for [1,5]-hydride shift triggered cyclization |
| Authors of publication | Zaitseva, Elvira R.; Smirnov, Alexander Yu.; Myasnyanko, Ivan N.; Mineev, Konstantin S.; Sokolov, Anatolii I.; Volkhina, Tatyana N.; Mikhaylov, Andrey A.; Baleeva, Nadezhda S.; Baranov, Mikhail S. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2021 |
| Journal volume | 45 |
| Journal issue | 4 |
| Pages of publication | 1805 - 1808 |
| a | 6.9795 ± 0.0008 Å |
| b | 9.9569 ± 0.0011 Å |
| c | 14.5673 ± 0.0017 Å |
| α | 108.531 ± 0.002° |
| β | 92.161 ± 0.003° |
| γ | 97.846 ± 0.003° |
| Cell volume | 947.32 ± 0.19 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0981 |
| Residual factor for significantly intense reflections | 0.0523 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.995 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301852 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
7060262.cif |
| 261729 | 2021-02-05 | cif/ Updating files of 7060262 Original log message: Adding full bibliography for 7060262.cif. |
7060262.cif |
| 260875 | 2021-01-09 | cif/ Adding structures of 7060262 via cif-deposit CGI script. |
7060262.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.