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Information card for entry 4512814
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| Coordinates | 4512814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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(cc1OC)Cc1cnc(N)nc1N)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 | 18.25 ± 0.002 Å |
| b | 5.958 ± 0.0007 Å |
| c | 12.7527 ± 0.0014 Å |
| α | 90° |
| β | 93.969 ± 0.002° |
| γ | 90° |
| Cell volume | 1383.3 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0428 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0982 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179676 (current) | 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. |
4512814.cif |
| 134728 | 2015-04-04 | cif/ Updating files of 4512813, 4512814 Original log message: Adding full bibliography for 4512813--4512814.cif. |
4512814.cif |
| 132671 | 2015-03-04 | cif/ Adding structures of 4512814 via cif-deposit CGI script. |
4512814.cif |
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Users of the data should acknowledge the original authors of the
structural data.