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Information card for entry 4118363
Preview
| Coordinates | 4118363.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Triethylammonium (2R,3S,4S,5S,6R)-2-borane-3-acetoxy-4,5-bis(benzyloxy)-6- ((benzyloxy)methyl)-1,2-oxaphosphinan-2-olate |
|---|---|
| Formula | C34 H49 B N O7 P |
| Calculated formula | C34 H49 B N O7 P |
| SMILES | [P@]1(=O)(O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OC(=O)C)COCc1ccccc1)[BH3].[NH+](CC)(CC)CC |
| 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 | 9.1046 ± 0.0005 Å |
| b | 12.9502 ± 0.0006 Å |
| c | 30.533 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3600 ± 0.4 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0841 |
| Residual factor for significantly intense reflections | 0.0591 |
| Weighted residual factors for significantly intense reflections | 0.1314 |
| Weighted residual factors for all reflections included in the refinement | 0.152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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. |
4118363.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. |
4118363.cif |
| 75888 | 2013-03-13 | cif/ Adding structures of 4118363 via cif-deposit CGI script. |
4118363.cif |
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Users of the data should acknowledge the original authors of the
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