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Information card for entry 1552561
Preview
| Coordinates | 1552561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C11 H16 F2 N5 O4.5 |
|---|---|
| Calculated formula | C11 H16 F2 N5 O4.5 |
| SMILES | FC1(F)[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1n1c2ncnc(N)c2nc1.O.O |
| Title of publication | Design, Synthesis, and Anti-RNA Virus Activity of 6'-Fluorinated-Aristeromycin Analogues. |
| Authors of publication | Yoon, Ji-Seong; Kim, Gyudong; Jarhad, Dnyandev B.; Kim, Hong-Rae; Shin, Young-Sup; Qu, Shuhao; Sahu, Pramod K.; Kim, Hea Ok; Lee, Hyuk Woo; Wang, Su Bin; Kong, Yun Jeong; Chang, Tong-Shin; Ogando, Natacha S.; Kovacikova, Kristina; Snijder, Eric J.; Posthuma, Clara C.; van Hemert, Martijn J.; Jeong, Lak Shin |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2019 |
| Journal volume | 62 |
| Journal issue | 13 |
| Pages of publication | 6346 - 6362 |
| a | 10.20373 ± 0.00008 Å |
| b | 6.97368 ± 0.00006 Å |
| c | 18.69692 ± 0.00015 Å |
| α | 90° |
| β | 96.8278 ± 0.0007° |
| γ | 90° |
| Cell volume | 1320.99 ± 0.019 Å3 |
| Cell temperature | 99.9 ± 0.5 K |
| Ambient diffraction temperature | 99.9 ± 0.5 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0655 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1552561.cif |
| 222071 | 2019-11-04 | cif/ Adding structures of 1552561 via cif-deposit CGI script. |
1552561.cif |
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Users of the data should acknowledge the original authors of the
structural data.