Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4022543
Preview
| Coordinates | 4022543.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | (2S,3S,4R) 3,4-O-isopropylidene-2-phenyl-tetrahydrofuran-3,4-diol |
|---|---|
| Formula | C11 H18 O3 S2 |
| Calculated formula | C11 H18 O3 S2 |
| SMILES | S1C(SCCC1)[C@H]1OC[C@H]2OC(O[C@@H]12)(C)C |
| Title of publication | Addition of Lithiated C-Nucleophiles to 2,3-O-Isopropylidene-D-erythronolactone: Stereoselective Formation of a Furanose C-Disaccharide |
| Authors of publication | Jason L. McCartney; Christopher T. Meta; Robert M. Cicchillo; Matthew D. Bernardina; Timothy R. Wagner; Peter Norris |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2003 |
| Journal volume | 68 |
| Pages of publication | 10152 - 10155 |
| a | 6.5719 ± 0.0006 Å |
| b | 9.6793 ± 0.0005 Å |
| c | 10.2878 ± 0.0005 Å |
| α | 90° |
| β | 99.94 ± 0.006° |
| γ | 90° |
| Cell volume | 644.6 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0309 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.08 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4022543.cif |
| 178404 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/25. |
4022543.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4022543.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4022543.cif |
| 31984 | 2012-01-04 | cif/ Changing data item '_diffrn_standards_decay_% negligible' to '_diffrn_standards_decay_% 0'. |
4022543.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4022543.cif |
| 430 | 2008-07-18 | Adding CIFs from the J-Org-Chem-2002-2003-2007/ deposition. |
4022543.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.