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Information card for entry 7207547
Preview
| Coordinates | 7207547.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 4-amino-1-((2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl) - (1H)-pyrimidin-2-one hydrochloride |
|---|---|
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl] -(1H)-pyrimidin-2-one hydrochloride |
| Formula | C8 H12 Cl N3 O3 S |
| Calculated formula | C8 H12 Cl N3 O3 S |
| SMILES | S1[C@@H](O[C@H]([n+]2c(=O)[nH]c(cc2)N)C1)CO.[Cl-] |
| Title of publication | Toward supramolecular architectures of the anti-HIV drug lamivudine: understanding the effect of the inclusion of water in a hydrochloride form |
| Authors of publication | Ellena, Javier; Paparidis, Nikolas; Martins, Felipe Terra |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 2373 |
| a | 5.706 ± 0.0002 Å |
| b | 11.967 ± 0.0005 Å |
| c | 8.3401 ± 0.0004 Å |
| α | 90° |
| β | 104.273 ± 0.002° |
| γ | 90° |
| Cell volume | 551.91 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0896 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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 |
|---|---|---|---|
| 180406 (current) | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/75. |
7207547.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7207547.cif |
| 52033 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7207547, 7207548, 7207549, 7207550 via cif-deposit CGI script. |
7207547.cif |
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Users of the data should acknowledge the original authors of the
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