Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030927
Preview
| Coordinates | 4030927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H18 O7 |
|---|---|
| Calculated formula | C14 H18 O7 |
| SMILES | [C@@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC)O)OCc1ccccc1)O)C(=O)O |
| 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 | 8.9655 ± 0.0006 Å |
| b | 6.4598 ± 0.0004 Å |
| c | 12.7951 ± 0.0008 Å |
| α | 90° |
| β | 102.099 ± 0.003° |
| γ | 90° |
| Cell volume | 724.57 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0331 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178488 (current) | 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. |
4030927.cif |
| 138277 | 2015-06-05 | cif/ Updating files of 4030927, 4030928, 4030929 Original log message: Adding full bibliography for 4030927--4030929.cif. |
4030927.cif |
| 135115 | 2015-04-08 | cif/ Adding structures of 4030927 via cif-deposit CGI script. |
4030927.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.