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Information card for entry 4030929
Preview
| Coordinates | 4030929.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H22 O6 S |
|---|---|
| Calculated formula | C26 H22 O6 S |
| SMILES | [C@H]12[C@H](O[C@H]([C@H]([C@@H]1OCc1ccccc1)OC(=O)c1ccccc1)C(=O)O2)Sc1ccccc1 |
| Title of publication | Synthesis of l-Iduronic Acid Derivatives via [3.2.1] and [2.2.2] l-Iduronic Lactones from Bulk Glucose-Derived Cyanohydrin Hydrolysis: A Reversible Conformationally Switched Superdisarmed/Rearmed Lactone Route to Heparin Disaccharides. |
| Authors of publication | Hansen, Steen U.; Dalton, Charlotte E.; Baráth, Marek; Kwan, Glenn; Raftery, James; Jayson, Gordon C.; Miller, Gavin J.; Gardiner, John M. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 8 |
| Pages of publication | 3777 - 3789 |
| a | 9.5965 ± 0.0009 Å |
| b | 10.3616 ± 0.0009 Å |
| c | 22.821 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2269.2 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0278 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0639 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030929.cif |
| 178488 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09. |
4030929.cif |
| 138277 | 2015-06-05 | cif/ Updating files of 4030927, 4030928, 4030929 Original log message: Adding full bibliography for 4030927--4030929.cif. |
4030929.cif |
| 135117 | 2015-04-08 | cif/ Adding structures of 4030929 via cif-deposit CGI script. |
4030929.cif |
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