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Information card for entry 4512813
Preview
| Coordinates | 4512813.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Trimethoprim |
|---|---|
| Chemical name | 5-(3, 4, 5-Trimethoxybenzyl)-2, 4-pyrimidinediamine |
| Formula | C14 H18 N4 O3 |
| Calculated formula | C14 H18 N4 O3 |
| SMILES | O(c1c(OC)cc(Cc2cnc(nc2N)N)cc1OC)C |
| Title of publication | Tetramorphs of the Antibiotic Drug Trimethoprim: Characterization and Stability |
| Authors of publication | Maddileti, D.; Swapna, Battini; Nangia, Ashwini |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 4 |
| Pages of publication | 1745 |
| a | 7.9202 ± 0.0008 Å |
| b | 10.4378 ± 0.0011 Å |
| c | 10.5434 ± 0.0011 Å |
| α | 106.871 ± 0.001° |
| β | 101.686 ± 0.002° |
| γ | 111.823 ± 0.001° |
| Cell volume | 725.51 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0374 |
| Weighted residual factors for significantly intense reflections | 0.1002 |
| Weighted residual factors for all reflections included in the refinement | 0.1017 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512813.cif |
| 179676 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/28. |
4512813.cif |
| 134728 | 2015-04-04 | cif/ Updating files of 4512813, 4512814 Original log message: Adding full bibliography for 4512813--4512814.cif. |
4512813.cif |
| 132670 | 2015-03-04 | cif/ Adding structures of 4512813 via cif-deposit CGI script. |
4512813.cif |
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Users of the data should acknowledge the original authors of the
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