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Information card for entry 2021074
Preview
| Coordinates | 2021074.cif |
|---|---|
| Structure factors | 2021074.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Pyrimethaminium 5-bromothiophene-2-carboxylate |
|---|---|
| Chemical name | 2,4-Diamino-5-(4-chlorophenyl)-6-ethylpyrimidin-1-ium 5-bromothiophene-2-carboxylate |
| Formula | C17 H16 Br Cl N4 O2 S |
| Calculated formula | C17 H16 Br Cl N4 O2 S |
| 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 | 17.0836 ± 0.0006 Å |
| b | 15.8893 ± 0.0003 Å |
| c | 16.4764 ± 0.0005 Å |
| α | 90° |
| β | 116.538 ± 0.004° |
| γ | 90° |
| Cell volume | 4001.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0613 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.1603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2021074.cif 2021074.hkl |
| 207090 | 2018-03-24 | cif/ hkl/ Adding structures of 2021068, 2021069, 2021070, 2021071, 2021072, 2021073, 2021074, 2021075, 2021076 via cif-deposit CGI script. |
2021074.cif 2021074.hkl |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.