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Information card for entry 4511545
Preview
| Coordinates | 4511545.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Lamivudinium hemiOxalate |
|---|---|
| Formula | C18 H24 N6 O10 S2 |
| Calculated formula | C18 H24 N6 O10 S2 |
| SMILES | S1C[C@H](O[C@H]1CO)N1C(=O)[NH+]=C(C=C1)N.[O-]C(=O)C(=O)[O-].S1[C@@H](O[C@H](N2C(=O)[NH+]=C(C=C2)N)C1)CO |
| Title of publication | Design and Preparation of a 4:1 Lamivudine–Oxalic Acid CAB Cocrystal for Improving the Lamivudine Purification Process |
| Authors of publication | Perumalla, Sathyanarayana R.; Sun, Changquan C. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 3990 |
| a | 6.6714 ± 0.0011 Å |
| b | 9.134 ± 0.0015 Å |
| c | 37.65 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2294.3 ± 0.6 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511545.cif |
| 179662 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/15. |
4511545.cif |
| 122822 | 2014-09-06 | cif/ Updating files of 4511545, 4511546 Original log message: Adding full bibliography for 4511545--4511546.cif. |
4511545.cif |
| 119578 | 2014-07-08 | cif/ Adding structures of 4511545 via cif-deposit CGI script. |
4511545.cif |
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Users of the data should acknowledge the original authors of the
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