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Information card for entry 2011896
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| Coordinates | 2011896.cif |
|---|---|
| Structure factors | 2011896.hkl |
| Original IUCr paper | HTML |
| Common name | Trimethorprim maleate |
|---|---|
| Formula | C18 H22 N4 O7 |
| Calculated formula | C18 H22 N4 O7 |
| SMILES | O(c1cc(cc(OC)c1OC)Cc1c(nc([nH+]c1)N)N)C.OC(=O)/C=C/C(=O)[O-] |
| Title of publication | Aminopyrimidine–carboxyl(ate) interactions in trimethoprim maleate, an antifolate drug |
| Authors of publication | Prabakaran, Ponraj; Justin Robert, Jebamony; Thomas Muthiah, Packianathan; Bocelli, Gabriele; Righi, Lara |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 4 |
| Pages of publication | 459 - 461 |
| a | 28.485 ± 0.002 Å |
| b | 12.964 ± 0.003 Å |
| c | 5.413 ± 0.002 Å |
| α | 90° |
| β | 93.27 ± 0.03° |
| γ | 90° |
| Cell volume | 1995.7 ± 0.9 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1465 |
| Residual factor for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.2569 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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