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Information card for entry 7214992
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| Coordinates | 7214992.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | lamivudine hydrogen phthalate |
|---|---|
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrogen phthalate |
| Formula | C16 H17 N3 O7 S |
| Calculated formula | C16 H17 N3 O7 S |
| SMILES | S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO.[O-]C(=O)c1c(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 | 5.399 ± 0.0001 Å |
| b | 15.755 ± 0.0004 Å |
| c | 20.698 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1760.6 ± 0.07 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0566 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180480 (current) | 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. |
7214992.cif |
| 111008 | 2014-04-20 | cif/ Adding structures of 7214992, 7214993 via cif-deposit CGI script. |
7214992.cif |
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Users of the data should acknowledge the original authors of the
structural data.