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Information card for entry 2240914
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| Coordinates | 2240914.cif |
|---|---|
| Structure factors | 2240914.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Hydroxy-2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohex-2-enone |
|---|---|
| Formula | C14 H13 N O7 S |
| Calculated formula | C14 H13 N O7 S |
| SMILES | S(=O)(=O)(C)c1cc(N(=O)=O)c(cc1)C(=O)C1=C(O)CCCC1=O |
| Title of publication | Crystal structure of the enol form of mesotrione: a benzoylcyclohexanedione herbicide |
| Authors of publication | Kang, Gihaeng; Kim, Jineun; Park, Hyunjin; Kim, Tae Ho |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o548 - o549 |
| a | 10.4208 ± 0.0002 Å |
| b | 11.2525 ± 0.0003 Å |
| c | 12.355 ± 0.0003 Å |
| α | 90° |
| β | 95.37 ± 0.001° |
| γ | 90° |
| Cell volume | 1442.39 ± 0.06 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0387 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0947 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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 |
2240914.cif 2240914.hkl |
| 140998 | 2015-07-08 | cif/ hkl/ Adding structures of 2240914 via cif-deposit CGI script. |
2240914.cif 2240914.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.