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Information card for entry 7214993
Preview
| Coordinates | 7214993.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | lamivudine salicylate monohydrate |
|---|---|
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one salicylate monohydrate |
| Formula | C15 H19 N3 O7 S |
| Calculated formula | C15 H19 N3 O7 S |
| SMILES | O.S1C[C@@H](N2C=CC(=[NH+]C2=O)N)O[C@H]1CO.Oc1c(C(=O)[O-])cccc1 |
| Title of publication | Salts of the anti-HIV drug lamivudine with phthalic and salicylic acids |
| Authors of publication | Capeletti da Silva, Cameron; Coelho, Renan Rezende; de Lima Cirqueira, Marilia; Campos de Melo, Ariane Carla; Landre Rosa, Iara Maria; Ellena, Javier; Martins, Felipe Terra |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 14 |
| Pages of publication | 4562 |
| a | 12.7246 ± 0.0012 Å |
| b | 5.2978 ± 0.0003 Å |
| c | 13.1688 ± 0.0009 Å |
| α | 90° |
| β | 106.129 ± 0.008° |
| γ | 90° |
| Cell volume | 852.8 ± 0.12 Å3 |
| Cell temperature | 107.4 ± 0.2 K |
| Ambient diffraction temperature | 107.4 ± 0.2 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.0933 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214993.cif |
| 180480 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/49. |
7214993.cif |
| 111008 | 2014-04-20 | cif/ Adding structures of 7214992, 7214993 via cif-deposit CGI script. |
7214993.cif |
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