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Information card for entry 1552562
Preview
| Coordinates | 1552562.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H12 F2 N2 O5 |
|---|---|
| Calculated formula | C10 H12 F2 N2 O5 |
| SMILES | FC1(F)[C@@H](N2C(=O)NC(=O)C=C2)[C@H](O)[C@H](O)[C@H]1CO |
| 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 | 5.8735 ± 0.0002 Å |
| b | 13.5166 ± 0.0005 Å |
| c | 14.1374 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1122.36 ± 0.07 Å3 |
| Cell temperature | 293.55 ± 0.1 K |
| Ambient diffraction temperature | 293.55 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0318 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0803 |
| Weighted residual factors for all reflections included in the refinement | 0.0813 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0649 |
| 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. |
1552562.cif |
| 222072 | 2019-11-04 | cif/ Adding structures of 1552562 via cif-deposit CGI script. |
1552562.cif |
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Users of the data should acknowledge the original authors of the
structural data.