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Information card for entry 2240833
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| Coordinates | 2240833.cif |
|---|---|
| Structure factors | 2240833.hkl |
| Original IUCr paper | 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-ylsulfonyl]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 | Crystal structure of azimsulfuron |
| Authors of publication | Jeon, Youngeun; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o470 - o471 |
| a | 8.5884 ± 0.0007 Å |
| b | 9.9165 ± 0.0007 Å |
| c | 12.2788 ± 0.0013 Å |
| α | 73.19 ± 0.005° |
| β | 75.819 ± 0.004° |
| γ | 66.374 ± 0.003° |
| Cell volume | 907.16 ± 0.14 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| 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. |
2240833.cif 2240833.hkl |
| 181908 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240833.cif 2240833.hkl |
| 139201 | 2015-06-14 | cif/ hkl/ Adding structures of 2240833 via cif-deposit CGI script. |
2240833.cif 2240833.hkl |
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Users of the data should acknowledge the original authors of the
structural data.