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Information card for entry 7210388
Preview
| Coordinates | 7210388.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | lamivudine hydrogen hemihydrate phthalate |
|---|---|
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one hydrogen hemihydrate phthalate |
| Formula | C16 H18 N3 O7.5 S |
| Calculated formula | C16 H18 N3 O7.5 S |
| SMILES | S1[C@@H](O[C@H](N2C(=O)[NH+]=C(N)C=C2)C1)CO.O=C(O)c1ccccc1C(=O)[O-].O |
| Title of publication | Lamivudine salts with 1,2-dicarboxylic acids: A new and a rare synthon with double pairing motif fine-tuning their solubility |
| Authors of publication | da Silva, Cameron Capeletti; Cirqueira, Marilia de Lima; Martins, Felipe Terra |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 32 |
| Pages of publication | 6311 |
| a | 5.311 ± 0.0005 Å |
| b | 21.103 ± 0.002 Å |
| c | 33.059 Å |
| α | 90° |
| β | 94.675 ± 0.006° |
| γ | 90° |
| Cell volume | 3692.9 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1503 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1757 |
| Weighted residual factors for all reflections included in the refinement | 0.2532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181910 (current) | 2016-04-06 | cif/7 Fixing Z values and formulae |
7210388.cif |
| 180434 | 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 7/21/03. |
7210388.cif |
| 87611 | 2013-08-27 | cif/ Adding structures of 7210387, 7210388 via cif-deposit CGI script. |
7210388.cif |
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Users of the data should acknowledge the original authors of the
structural data.