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Information card for entry 2244158
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| Coordinates | 2244158.cif |
|---|---|
| Structure factors | 2244158.hkl |
| Original IUCr paper | HTML |
| Common name | isoxaflutole |
|---|---|
| Chemical name | (5-Cyclopropyl-1,2-oxazol-4-yl)[2-(methylsulfonyl)-4-(trifluoromethyl)\ phenyl]methanone |
| Formula | C15 H12 F3 N O4 S |
| Calculated formula | C15 H12 F3 N O4 S |
| SMILES | o1ncc(c1C1CC1)C(=O)c1c(cc(cc1)C(F)(F)F)S(=O)(=O)C |
| Title of publication | Crystal structure, PIXEL calculations of intermolecular interaction energies and solid-state characterization of the herbicide isoxaflutole |
| Authors of publication | Schinke, Jascha; Gelbrich, Thomas; Griesser, Ulrich J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 10 |
| a | 13.5689 ± 0.0016 Å |
| b | 9.2906 ± 0.0008 Å |
| c | 13.4358 ± 0.0015 Å |
| α | 90° |
| β | 118.53 ± 0.015° |
| γ | 90° |
| Cell volume | 1488.1 ± 0.3 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0502 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.089 |
| Weighted residual factors for all reflections included in the refinement | 0.0973 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277702 (current) | 2022-09-07 | cif/ hkl/ Adding structures of 2244158 via cif-deposit CGI script. |
2244158.cif 2244158.hkl |
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Users of the data should acknowledge the original authors of the
structural data.