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Information card for entry 4506972
Preview
| Coordinates | 4506972.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | lamivudine hemihydrochloride hemihydrate |
|---|---|
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hemihydrochloride hemihydrate |
| Formula | C16 H25 Cl N6 O7 S2 |
| Calculated formula | C16 H25 Cl N6 O7 S2 |
| SMILES | S1C[C@H](O[C@H]1CO)n1ccc(nc1=O)N.S1C[C@H](O[C@H]1CO)n1ccc([nH+]c1=O)N.[Cl-].O |
| Title of publication | Base-Paired and Base-Stacked Structures of the Anti-HIV Drug Lamivudine: A Nucleoside DNA-Mimicry with Unprecedented Topology |
| Authors of publication | Ellena, Javier; Bocelli, Marcio D.; Honorato, Sara B.; Ayala, Alejandro P.; Doriguetto, Antônio C.; Martins, Felipe T. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 5138 |
| a | 6.972 ± 0.005 Å |
| b | 12.167 ± 0.007 Å |
| c | 13.867 ± 0.008 Å |
| α | 100.52 ± 0.03° |
| β | 93.15 ± 0.04° |
| γ | 91.43 ± 0.04° |
| Cell volume | 1154.1 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.1909 |
| Residual factor for significantly intense reflections | 0.1039 |
| Weighted residual factors for significantly intense reflections | 0.2429 |
| Weighted residual factors for all reflections included in the refinement | 0.2912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| 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. |
4506972.cif |
| 179605 | 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 4/50/69. |
4506972.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4506972.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4506972.cif |
| 71907 | 2013-01-21 | cif/ Adding structures of 4506971, 4506972 via cif-deposit CGI script. |
4506972.cif |
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Users of the data should acknowledge the original authors of the
structural data.