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Information card for entry 2242150
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| Coordinates | 2242150.cif |
|---|---|
| Structure factors | 2242150.hkl |
| Original IUCr paper | HTML |
| Common name | Pyrimethanil Form 2 |
|---|---|
| Chemical name | 4,6-Dimethyl-<i>N</i>-phenylpyrimidin-2-amine |
| Formula | C12 H13 N3 |
| Calculated formula | C12 H13 N3 |
| SMILES | N(c1ccccc1)c1nc(cc(n1)C)C |
| Title of publication | A metastable polymorphic form of the antifungal anilinopyrimidine active pyrimethanil |
| Authors of publication | Eberlin, Alex R.; Frampton, Christopher S. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 886 - 889 |
| a | 10.5351 ± 0.0004 Å |
| b | 19.1686 ± 0.0007 Å |
| c | 22.1162 ± 0.0008 Å |
| α | 90° |
| β | 102.778 ± 0.004° |
| γ | 90° |
| Cell volume | 4355.6 ± 0.3 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 K |
| Number of distinct elements | 3 |
| 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 | 0.1123 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.1174 |
| Weighted residual factors for all reflections included in the refinement | 0.1494 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199125 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242150 via cif-deposit CGI script. |
2242150.cif 2242150.hkl |
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Users of the data should acknowledge the original authors of the
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