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Information card for entry 4124256
Preview
| Coordinates | 4124256.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H34 O5 |
|---|---|
| Calculated formula | C31 H34 O5 |
| SMILES | O(Cc1ccccc1)[C@H]1[C@H](OCc2ccccc2)[C@H](O[C@@H]2[C@H]1OCC(=C)C2)COCc1ccccc1 |
| Title of publication | Cation Clock Reactions for the Determination of Relative Reaction Kinetics in Glycosylation Reactions: Applications to Gluco- and Mannopyranosyl Sulfoxide and Trichloroacetimidate Type Donors. |
| Authors of publication | Adero, Philip O.; Furukawa, Takayuki; Huang, Min; Mukherjee, Debaraj; Retailleau, Pascal; Bohé, Luis; Crich, David |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 32 |
| Pages of publication | 10336 - 10345 |
| a | 11.1588 ± 0.0006 Å |
| b | 9.3746 ± 0.0006 Å |
| c | 12.4312 ± 0.0007 Å |
| α | 90° |
| β | 97.56 ± 0.003° |
| γ | 90° |
| Cell volume | 1289.12 ± 0.13 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 | 0.0489 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1162 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.934 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124256.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124256.cif |
| 154664 | 2015-09-06 | cif/ Updating files of 4124255, 4124256 Original log message: Adding full bibliography for 4124255--4124256.cif. |
4124256.cif |
| 153066 | 2015-08-08 | cif/ Adding structures of 4124256 via cif-deposit CGI script. |
4124256.cif |
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Users of the data should acknowledge the original authors of the
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