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Information card for entry 2021069
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| Coordinates | 2021069.cif |
|---|---|
| Structure factors | 2021069.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethoprimium 3-bromothiophene-2-carboxylate monohydrate |
|---|---|
| Chemical name | 2,4-Diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium 3-bromothiophene-2-carboxylate monohydrate |
| Formula | C19 H23 Br N4 O6 S |
| Calculated formula | C19 H23 Br N4 O6 S |
| SMILES | Brc1c(scc1)C(=O)[O-].[nH+]1c(N)nc(N)c(c1)Cc1cc(OC)c(OC)c(OC)c1.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 | 16.944 ± 0.0008 Å |
| b | 6.8991 ± 0.0003 Å |
| c | 19.7206 ± 0.0014 Å |
| α | 90° |
| β | 109.773 ± 0.007° |
| γ | 90° |
| Cell volume | 2169.4 ± 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0623 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1042 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2021069.cif 2021069.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.