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Information card for entry 1549232
Preview
| Coordinates | 1549232.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Triamterene, pimelic acid and DMSO |
|---|---|
| Chemical name | Triamterenium pimelate, DMSO solvate |
| Formula | C35 H46 N14 O6 S2 |
| Calculated formula | C35 H46 N14 O6 S2 |
| SMILES | [nH+]1c(N)nc(N)c2nc(c(N)nc12)c1ccccc1.[nH+]1c(nc(c2nc(c(nc12)N)c1ccccc1)N)N.C(=O)([O-])CCCCCC(=O)[O-].S(=O)(C)C.S(=O)(C)C |
| Title of publication | Structural studies of crystalline forms of triamterene with carboxylic acid, GRAS and API molecules |
| Authors of publication | Rehman, Abida; Delori, Amit; Hughes, David S.; Jones, William |
| Journal of publication | IUCrJ |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 3 |
| a | 14.075 ± 0.0005 Å |
| b | 14.8889 ± 0.0006 Å |
| c | 19.635 ± 0.002 Å |
| α | 86.408 ± 0.002° |
| β | 88.142 ± 0.003° |
| γ | 71.702 ± 0.002° |
| Cell volume | 3898.7 ± 0.5 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.2057 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.1951 |
| Weighted residual factors for all reflections included in the refinement | 0.22 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549232.cif |
| 207260 | 2018-04-07 | cif/ Adding structures of 1549229, 1549230, 1549231, 1549232, 1549233, 1549234, 1549235 via cif-deposit CGI script. |
1549232.cif |
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Users of the data should acknowledge the original authors of the
structural data.