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Information card for entry 2021045
Preview
| Coordinates | 2021045.cif |
|---|---|
| Structure factors | 2021045.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Entecavir |
|---|---|
| Chemical name | 2-Amino-9-[(1<i>S</i>,3<i>R</i>,4<i>S</i>)-4-hydroxy-3-hydroxymethyl-2-methylenecyclopentyl]-1,9-dihydro-6<i>H</i>-purin-6-one |
| Formula | C12 H15 N5 O3 |
| Calculated formula | C12 H15 N5 O3 |
| SMILES | O=c1[nH]c(nc2n([C@@H]3C(=C)[C@@H]([C@@H](O)C3)CO)cnc12)N |
| Title of publication | Crystal structure and Hirshfeld surface analysis of the anhydrous form of the nucleoside analogue entecavir |
| Authors of publication | Wang, Xiaojuan; Xu, Hai-Jiang; Jia, Xue-Dong; Yang, Yan-Tao; Zhang, Xiao-Jian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 7.559 ± 0.002 Å |
| b | 7.559 ± 0.002 Å |
| c | 44.103 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2520 ± 1.2 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.0734 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1299 |
| Weighted residual factors for all reflections included in the refinement | 0.1402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021045.cif 2021045.hkl |
| 206692 | 2018-02-28 | cif/ hkl/ Adding structures of 2021045 via cif-deposit CGI script. |
2021045.cif 2021045.hkl |
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Users of the data should acknowledge the original authors of the
structural data.