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Information card for entry 2238959
Preview
| Coordinates | 2238959.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,3-<i>O</i>-Isopropylidene-1-<i>O</i>-<i>p</i>-tolylsulfonylglycerol |
|---|---|
| Formula | C13 H18 O5 S |
| Calculated formula | C13 H18 O5 S |
| SMILES | S(=O)(=O)(OCC1OC(OC1)(C)C)c1ccc(cc1)C |
| Title of publication | 2,3-O-Isopropylidene-1-O-p-tolylsulfonylglycerol |
| Authors of publication | Kuś, Piotr; Rojkiewicz, Marcin; Zięba, Grzegorz; Jones, Peter G. |
| Journal of publication | Acta Crystallographica Section E Structure Reports Online |
| Year of publication | 2009 |
| Journal volume | 65 |
| Journal issue | 6 |
| Pages of publication | o1191 |
| a | 15.143 ± 0.002 Å |
| b | 5.7297 ± 0.0009 Å |
| c | 15.665 ± 0.002 Å |
| α | 90° |
| β | 90.385 ± 0.003° |
| γ | 90° |
| Cell volume | 1359.1 ± 0.3 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0843 |
| Residual factor for significantly intense reflections | 0.051 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238959.cif |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2238959.cif |
| 96685 | 2014-01-29 | cif/ Adding structures of 2238959 via cif-deposit CGI script. |
2238959.cif |
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Users of the data should acknowledge the original authors of the
structural data.