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Information card for entry 7209630
Preview
| Coordinates | 7209630.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Pyrimethaminium+p-coumarate+water |
|---|---|
| Formula | C21 H23 Cl N4 O4 |
| Calculated formula | C21 H23 Cl N4 O4 |
| SMILES | c1cc(ccc1Cl)c1c(CC)[nH+]c(N)nc1N.c1(ccc(cc1)/C=C/C(=O)[O-])O.O |
| Title of publication | Knowledge-based hydrogen bond prediction and the synthesis of salts and cocrystals of the anti-malarial drug pyrimethamine with various drug and GRAS molecules |
| Authors of publication | Delori, Amit; Galek, Peter T. A.; Pidcock, Elna; Patni, Mohit; Jones, William |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 15 |
| Pages of publication | 2916 |
| a | 7.6086 ± 0.0001 Å |
| b | 9.945 ± 0.0002 Å |
| c | 14.6138 ± 0.0003 Å |
| α | 80.963 ± 0.001° |
| β | 87.224 ± 0.001° |
| γ | 72.816 ± 0.001° |
| Cell volume | 1043.31 ± 0.03 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 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 | 0.0551 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1153 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209630.cif |
| 180427 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/96. |
7209630.cif |
| 86059 | 2013-05-09 | cif/ Adding structures of 7209625, 7209626, 7209627, 7209628, 7209629, 7209630 via cif-deposit CGI script. |
7209630.cif |
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Users of the data should acknowledge the original authors of the
structural data.