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Information card for entry 7242249
Preview
| Coordinates | 7242249.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N5 O |
|---|---|
| Calculated formula | C20 H19 N5 O |
| SMILES | n1(C2C(=NC3(N=2=O)CCCCC3)c2ccccc2)nnc2ccccc12 |
| Title of publication | Blue-light-promoted radical C–H azolation of cyclic nitrones enabled by Selectfluor® |
| Authors of publication | Akulov, Alexey A.; Varaksin, Mikhail V.; Tsmokalyuk, Anton N.; Charushin, Valery N.; Chupakhin, Oleg N. |
| Journal of publication | Green Chemistry |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 5 |
| Pages of publication | 2049 - 2057 |
| a | 6.7011 ± 0.0011 Å |
| b | 9.1071 ± 0.0011 Å |
| c | 28.951 ± 0.003 Å |
| α | 90° |
| β | 92.176 ± 0.01° |
| γ | 90° |
| Cell volume | 1765.5 ± 0.4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1457 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1434 |
| Weighted residual factors for all reflections included in the refinement | 0.1986 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7242249.cif |
| 263796 | 2021-04-05 | cif/ Updating files of 7242249 Original log message: Adding full bibliography for 7242249.cif. |
7242249.cif |
| 261788 | 2021-02-05 | cif/ Adding structures of 7242249 via cif-deposit CGI script. |
7242249.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.