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Information card for entry 4118359
Preview
| Coordinates | 4118359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (1R)-2,3,5-Tri-O-benzyl-4-O-formyl-D-arabinose 1-(dimethyl phosphonate) |
|---|---|
| Formula | C29 H35 O9 P |
| Calculated formula | C29 H35 O9 P |
| SMILES | P(=O)(OC)(OC)[C@@H](O)[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@H](OC=O)COCc1ccccc1 |
| Title of publication | Synthesis, Characterization, and Coupling Reactions of Six-Membered Cyclic P-Chiral Ammonium Phosphonite-Boranes; Reactive H-Phosphinate Equivalents for the Stereoselective Synthesis of Glycomimetics |
| Authors of publication | Angélique Ferry; Xavier Guinchard; Pascal Retailleau; David Crich |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Pages of publication | 12289 - 12301 |
| a | 8.6025 ± 0.0003 Å |
| b | 11.4786 ± 0.0004 Å |
| c | 16.0146 ± 0.0011 Å |
| α | 100.217 ± 0.007° |
| β | 93.384 ± 0.007° |
| γ | 108.598 ± 0.008° |
| Cell volume | 1463.64 ± 0.15 Å3 |
| Cell temperature | 195 ± 2 K |
| Ambient diffraction temperature | 195 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0379 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0764 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.142 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4118359.cif |
| 178954 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/83. |
4118359.cif |
| 75884 | 2013-03-13 | cif/ Adding structures of 4118359 via cif-deposit CGI script. |
4118359.cif |
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Users of the data should acknowledge the original authors of the
structural data.