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Information card for entry 7210387
Preview
| Coordinates | 7210387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | lamivudine 4,5-dichloro hydrogen phthalate |
|---|---|
| Chemical name | 4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-(1H)-pyrimidin-2-one 4,5-dichloro hydrogen phthalate |
| Formula | C16 H15 Cl2 N3 O7 S |
| Calculated formula | C16 H15 Cl2 N3 O7 S |
| SMILES | Clc1cc(C(=O)[O-])c(cc1Cl)C(=O)O.S1[C@@H](O[C@H](N2C=CC(=[NH+]C2=O)N)C1)CO |
| 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 | 8.968 ± 0.0003 Å |
| b | 10.388 ± 0.0004 Å |
| c | 11.414 ± 0.0004 Å |
| α | 99.427 ± 0.003° |
| β | 112.791 ± 0.002° |
| γ | 90.988 ± 0.003° |
| Cell volume | 963.25 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0615 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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 |
|---|---|---|---|
| 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. |
7210387.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. |
7210387.cif |
| 87611 | 2013-08-27 | cif/ Adding structures of 7210387, 7210388 via cif-deposit CGI script. |
7210387.cif |
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