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Information card for entry 2311673
Preview
| Coordinates | 2311673.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Complex of trimethoprim and fumaric acid |
|---|---|
| Formula | C18 H22 N4 O7 |
| Calculated formula | C18 H22 N4 O7 |
| SMILES | C(=O)(/C=C/C(=O)O)[O-].c1([nH+]cc(c(N)n1)Cc1cc(c(c(c1)OC)OC)OC)N |
| Title of publication | Structural and energy insights on solid-state complexes with trimethoprim: a combined theoretical and experimental investigation. |
| Authors of publication | Tilborg, Anaelle; Carletta, Andrea; Wouters, Johan |
| Journal of publication | Acta crystallographica Section B, Structural science, crystal engineering and materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | Pt 4 |
| Pages of publication | 406 - 415 |
| a | 10.47 ± 0.0005 Å |
| b | 14.6637 ± 0.001 Å |
| c | 15.0285 ± 0.001 Å |
| α | 61.535 ± 0.007° |
| β | 83.55 ± 0.005° |
| γ | 71.02 ± 0.005° |
| Cell volume | 1915.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0598 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1069 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311673.cif |
| 246078 | 2019-12-26 | cif/ Adding structures of 2311673 via cif-deposit CGI script. |
2311673.cif |
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.