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Information card for entry 4509763
Preview
| Coordinates | 4509763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one maleate |
|---|---|
| Formula | C12 H15 N3 O7 S |
| Calculated formula | C12 H15 N3 O7 S |
| SMILES | S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO.[O-]C(=O)/C=C\C(=O)O |
| Title of publication | Crystal Engineering of an Anti-HIV Drug Based on the Recognition of Assembling Molecular Frameworks |
| Authors of publication | Martins, Felipe T.; Paparidis, Nikolas; Doriguetto, Antônio C.; Ellena, Javier |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 12 |
| Pages of publication | 5283 |
| a | 5.413 ± 0.0001 Å |
| b | 12.787 ± 0.0004 Å |
| c | 21.6501 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1498.53 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0534 |
| Residual factor for significantly intense reflections | 0.0443 |
| Weighted residual factors for significantly intense reflections | 0.1101 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509763.cif |
| 179633 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/97. |
4509763.cif |
| 97480 | 2014-01-29 | cif/ Adding structures of 4509762, 4509763 via cif-deposit CGI script. |
4509763.cif |
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Users of the data should acknowledge the original authors of the
structural data.