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Information card for entry 2010196
Preview
| Coordinates | 2010196.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 3-chloro-2-oxopropyltosylate |
|---|---|
| Chemical name | 3-Chloro-2-oxopropyl-p-toluenesulfonate |
| Formula | C10 H11 Cl O4 S |
| Calculated formula | C10 H11 Cl O4 S |
| SMILES | ClCC(=O)COS(=O)(=O)c1ccc(cc1)C |
| Title of publication | 3-Chloro- and 3-bromo-2-oxopropyl-<i>p</i>-toluenesulfonate |
| Authors of publication | Howard, Judith A.K.; Batsanov, Andrei S.; O'Hagan, David; White, Jeffrey |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1994 |
| Journal volume | 50 |
| Journal issue | 11 |
| Pages of publication | 1825 - 1828 |
| a | 10.888 ± 0.008 Å |
| b | 5.095 ± 0.003 Å |
| c | 10.923 ± 0.008 Å |
| α | 90° |
| β | 111.16 ± 0.05° |
| γ | 90° |
| Cell volume | 565.1 ± 0.7 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0423 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for all reflections | 0.1033 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Goodness-of-fit parameter for all reflections | 1.061 |
| Goodness-of-fit parameter for significantly intense reflections | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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