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Information card for entry 2238209
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| Coordinates | 2238209.cif |
|---|---|
| Structure factors | 2238209.hkl |
| Original IUCr paper | HTML |
| Common name | 1-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-6-<i>O</i>-tosyl-α-L-sorbofuranose |
|---|---|
| Chemical name | {(3a<i>S</i>,5<i>S</i>,6<i>R</i>,6a<i>S</i>)-3a-[(Benzyloxy)methyl]-6-hydroxy-2,2-dimethyltetrahydrofuro[2,3-<i>d</i>][1,3]dioxol-5-yl}methyl 4-methylbenzenesulfonate |
| Formula | C23 H28 O8 S |
| Calculated formula | C23 H28 O8 S |
| SMILES | O[C@@H]1[C@H](COS(=O)(=O)c2ccc(cc2)C)O[C@@]2([C@H]1OC(O2)(C)C)COCc1ccccc1 |
| Title of publication | 1-<i>O</i>-Benzyl-2,3-<i>O</i>-isopropylidene-6-<i>O</i>-tosyl-α-<small>L</small>-sorbofuranose |
| Authors of publication | Reed, John H.; Turner, Peter; Kato, Atsushi; Houston, Todd A.; Simone, Michela I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 7 |
| Pages of publication | o1069 - o1070 |
| a | 22.6192 ± 0.0003 Å |
| b | 5.5649 ± 0.0001 Å |
| c | 19.0631 ± 0.0003 Å |
| α | 90° |
| β | 104.696 ± 0.002° |
| γ | 90° |
| Cell volume | 2321.04 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0447 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1248 |
| Weighted residual factors for all reflections included in the refinement | 0.1268 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181304 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/82. |
2238209.cif 2238209.hkl |
| 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. |
2238209.cif 2238209.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2238209.cif 2238209.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2238209.cif 2238209.hkl |
| 87462 | 2013-08-27 | cif/ Adding structures of 2238209 via cif-deposit CGI script. |
2238209.cif |
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Users of the data should acknowledge the original authors of the
structural data.