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Information card for entry 2203265
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| Coordinates | 2203265.cif |
|---|---|
| Structure factors | 2203265.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H10 O3 S2 |
|---|---|
| Calculated formula | C6 H10 O3 S2 |
| SMILES | CC1=C(C)S(=O)(=O)CCS1(=O)=O |
| Title of publication | 2,3-Dihydro-5,6-dimethyl-1,4-dithiine 1,1,4-trioxide |
| Authors of publication | Brewer, A. David; Ferguson, George; Lough, Alan J.; Strunk, Richard J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2004 |
| Journal volume | 60 |
| Journal issue | 3 |
| Pages of publication | o392 - o394 |
| a | 5.5919 ± 0.0005 Å |
| b | 9.2507 ± 0.001 Å |
| c | 7.9146 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 409.41 ± 0.07 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0674 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.159 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
Version history
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Users of the data should acknowledge the original authors of the
structural data.