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Information card for entry 2021068
Preview
| Coordinates | 2021068.cif |
|---|---|
| Structure factors | 2021068.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Trimethoprimium 2,5-dichlorothiophene-3-carboxylate monohydrate |
|---|---|
| Chemical name | 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 2,5-dichlorothiophene-3-carboxylate |
| Formula | C19 H20 Cl2 N4 O5 S |
| Calculated formula | C19 H20 Cl2 N4 O5 S |
| SMILES | s1c(Cl)c(cc1Cl)C(=O)[O-].O(c1cc(Cc2c(nc([nH+]c2)N)N)cc(OC)c1OC)C |
| Title of publication | Supramolecular hydrogen-bonding patterns in salts of the antifolate drugs trimethoprim and pyrimethamine |
| Authors of publication | Swinton Darious, Robert; Thomas Muthiah, Packianathan; Perdih, Franc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 4 |
| a | 7.003 ± 0.0003 Å |
| b | 28.2985 ± 0.0015 Å |
| c | 11.507 ± 0.0006 Å |
| α | 90° |
| β | 106.08 ± 0.005° |
| γ | 90° |
| Cell volume | 2191.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0716 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021068.cif 2021068.hkl |
| 207090 | 2018-03-24 | cif/ hkl/ Adding structures of 2021068, 2021069, 2021070, 2021071, 2021072, 2021073, 2021074, 2021075, 2021076 via cif-deposit CGI script. |
2021068.cif 2021068.hkl |
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Users of the data should acknowledge the original authors of the
structural data.