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Information card for entry 1519611
Preview
| Coordinates | 1519611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H15 F N6 O4 |
|---|---|
| Calculated formula | C12 H15 F N6 O4 |
| SMILES | O=c1n(ccc(n1)NC1CC1)[C@@H]1O[C@@](N=N#N)([C@@H](O)[C@@H]1F)CO |
| Title of publication | Synthesis and biological evaluation of 4-substituted fluoronucleoside analogs for the treatment of hepatitis B virus infection. |
| Authors of publication | Yang, Qinghua; Kang, Jinfeng; Zheng, Liyun; Wang, Xue-Jun; Wan, Na; Wu, Jie; Qiao, Yan; Niu, Pengfei; Wang, Sheng-Qi; Peng, Youmei; Wang, Qingduan; Yu, Wenquan; Chang, Junbiao |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2015 |
| Journal volume | 58 |
| Journal issue | 9 |
| Pages of publication | 3693 - 3703 |
| a | 7.3545 ± 0.001 Å |
| b | 7.3545 ± 0.001 Å |
| c | 27.835 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1505.6 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1359 |
| Weighted residual factors for all reflections included in the refinement | 0.1465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.513 |
| 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. |
1519611.cif |
| 138258 | 2015-06-05 | cif/ Updating files of 1519611 Original log message: Adding full bibliography for 1519611.cif. |
1519611.cif |
| 136300 | 2015-05-13 | cif/ Adding structures of 1519611 via cif-deposit CGI script. |
1519611.cif |
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Users of the data should acknowledge the original authors of the
structural data.