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Information card for entry 2240976
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| Coordinates | 2240976.cif |
|---|---|
| Structure factors | 2240976.hkl |
| Original IUCr paper | HTML |
| Common name | cyclosulfamuron |
|---|---|
| Chemical name | 1-{[2-(Cyclopropylcarbonyl)anilino]sulfonyl}-3-(4,6-dimethoxypyrimidin-2-yl)urea |
| Formula | C17 H19 N5 O6 S |
| Calculated formula | C17 H19 N5 O6 S |
| SMILES | S(=O)(=O)(Nc1c(C(=O)C2CC2)cccc1)NC(=O)Nc1nc(OC)cc(OC)n1 |
| Title of publication | Crystal structure of cyclosulfamuron |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Kwon, Eunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o631 - o632 |
| a | 12.7019 ± 0.0004 Å |
| b | 9.6216 ± 0.0003 Å |
| c | 15.6213 ± 0.0005 Å |
| α | 90° |
| β | 93.6194 ± 0.0012° |
| γ | 90° |
| Cell volume | 1905.31 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0467 |
| Residual factor for significantly intense reflections | 0.0387 |
| Weighted residual factors for significantly intense reflections | 0.1053 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240976.cif 2240976.hkl |
| 153033 | 2015-08-07 | cif/ hkl/ Adding structures of 2240976 via cif-deposit CGI script. |
2240976.cif 2240976.hkl |
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public domain and licensed under the
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.
Users of the data should acknowledge the original authors of the
structural data.