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Information card for entry 2241854
Preview
| Coordinates | 2241854.cif |
|---|---|
| Structure factors | 2241854.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | azimsulfuron |
|---|---|
| Chemical name | 1-(4,6-Dimethoxypyrimidin-2-yl)-3-{[1-methyl-4-(2-methyl-2<i>H</i>-tetrazol-5-yl)pyrazol-5-yl]sulfonyl}urea |
| Formula | C13 H16 N10 O5 S |
| Calculated formula | C13 H16 N10 O5 S |
| SMILES | S(=O)(=O)(NC(=O)Nc1nc(OC)cc(OC)n1)c1n(ncc1c1nn(nn1)C)C |
| Title of publication | A second triclinic polymorph of azimsulfuron |
| Authors of publication | Kwon, Eunjin; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 10 |
| Pages of publication | 1468 - 1470 |
| a | 7.6451 ± 0.0002 Å |
| b | 15.1102 ± 0.0004 Å |
| c | 17.0314 ± 0.0005 Å |
| α | 67.1562 ± 0.0018° |
| β | 80.5936 ± 0.0017° |
| γ | 84.0996 ± 0.0017° |
| Cell volume | 1787.08 ± 0.09 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0642 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241854.cif 2241854.hkl |
| 186751 | 2016-09-24 | cif/ hkl/ Adding structures of 2241854 via cif-deposit CGI script. |
2241854.cif 2241854.hkl |
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Users of the data should acknowledge the original authors of the
structural data.