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Information card for entry 2021071
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| Coordinates | 2021071.cif |
|---|---|
| Structure factors | 2021071.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethoprimium 5-methylthiophene-2-carboxylate monohydrate |
|---|---|
| Chemical name | 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 5-methylthiophene-2-carboxylate monohydrate |
| Formula | C20 H26 N4 O6 S |
| Calculated formula | C20 H26 N4 O6 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 | 6.9417 ± 0.0003 Å |
| b | 9.8281 ± 0.0006 Å |
| c | 16.2754 ± 0.001 Å |
| α | 90.813 ± 0.005° |
| β | 90.376 ± 0.004° |
| γ | 99.084 ± 0.004° |
| Cell volume | 1096.29 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0491 |
| Residual factor for significantly intense reflections | 0.0408 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 207090 (current) | 2018-03-24 | cif/ hkl/ Adding structures of 2021068, 2021069, 2021070, 2021071, 2021072, 2021073, 2021074, 2021075, 2021076 via cif-deposit CGI script. |
2021071.cif 2021071.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.