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Information card for entry 2021073
Preview
| Coordinates | 2021073.cif |
|---|---|
| Structure factors | 2021073.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Pyrimethaminium 2,5-dichlorothiophene-3-carboxylate |
|---|---|
| Chemical name | 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 2,5-dichlorothiophene-3-carboxylate |
| Formula | C17 H15 Cl3 N4 O2 S |
| Calculated formula | C17 H15 Cl3 N4 O2 S |
| SMILES | Clc1ccc(c2c(nc([nH+]c2CC)N)N)cc1.s1c(Cl)c(cc1Cl)C(=O)[O-] |
| 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 | 9.3415 ± 0.0005 Å |
| b | 10.2751 ± 0.0006 Å |
| c | 11.373 ± 0.0008 Å |
| α | 63.919 ± 0.007° |
| β | 85.243 ± 0.005° |
| γ | 83.689 ± 0.005° |
| Cell volume | 973.8 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0756 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1423 |
| Weighted residual factors for all reflections included in the refinement | 0.1637 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| 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. |
2021073.cif 2021073.hkl |
| 207090 | 2018-03-24 | cif/ hkl/ Adding structures of 2021068, 2021069, 2021070, 2021071, 2021072, 2021073, 2021074, 2021075, 2021076 via cif-deposit CGI script. |
2021073.cif 2021073.hkl |
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Users of the data should acknowledge the original authors of the
structural data.