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Information card for entry 2020784
Preview
| Coordinates | 2020784.cif |
|---|---|
| Structure factors | 2020784.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | Dithianon–pyrimethanil (1/1) |
|---|---|
| Chemical name | 5,10-Dioxo-5<i>H</i>,10<i>H</i>-naphtho[2,3-<i>b</i>][1,4]dithiine-2,3-dicarbonitrile–4,6-dimethyl-<i>N</i>-phenylpyrimidin-2-amine (1/1) |
| Formula | C26 H17 N5 O2 S2 |
| Calculated formula | C26 H17 N5 O2 S2 |
| SMILES | S1C(=C(SC2=C1C(=O)c1c(C2=O)cccc1)C#N)C#N.N(c1ccccc1)c1nc(cc(n1)C)C |
| Title of publication | Single-crystal X-ray diffraction and NMR crystallography of a 1:1 cocrystal of dithianon and pyrimethanil |
| Authors of publication | Pöppler, Ann-Christin; Corlett, Emily K.; Pearce, Harriet; Seymour, Mark P.; Reid, Matthew; Montgomery, Mark G.; Brown, Steven P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 149 - 156 |
| a | 7.1707 ± 0.0002 Å |
| b | 22.8006 ± 0.0006 Å |
| c | 13.8237 ± 0.0004 Å |
| α | 90° |
| β | 97.047 ± 0.003° |
| γ | 90° |
| Cell volume | 2243.05 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| 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 | 0.0527 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for all reflections | 0.0935 |
| Weighted residual factors for significantly intense reflections | 0.0851 |
| Weighted residual factors for all reflections included in the refinement | 0.0935 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9756 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020784.cif 2020784.hkl |
| 199076 | 2017-07-25 | cif/ hkl/ Adding structures of 2020784 via cif-deposit CGI script. |
2020784.cif 2020784.hkl |
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Users of the data should acknowledge the original authors of the
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