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Information card for entry 4032781
Preview
| Coordinates | 4032781.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Ethyl (±)-2-(((2R*,6R*)-4,4-dimethyl-2-oxido-6-phenyl -1,3,2-dioxaphosphinan-2-yl)oxy)-acrylate |
|---|---|
| Formula | C16 H21 O6 P |
| Calculated formula | C16 H21 O6 P |
| SMILES | [P@]1(=O)(O[C@@H](CC(O1)(C)C)c1ccccc1)OC(=C)C(=O)OCC.[P@@]1(=O)(O[C@H](CC(O1)(C)C)c1ccccc1)OC(=C)C(=O)OCC |
| Title of publication | Chemical Synthesis of (RP)- and (SP)-[(16)O,(17)O,(18)O]Phosphoenol Pyruvate. |
| Authors of publication | Malová Križková, Petra; Prechelmacher, Susanne; Roller, Alexander; Hammerschmidt, Friedrich |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 19 |
| Pages of publication | 10310 - 10318 |
| a | 7.5159 ± 0.0002 Å |
| b | 8.9376 ± 0.0003 Å |
| c | 12.5585 ± 0.0004 Å |
| α | 97.164 ± 0.001° |
| β | 94.788 ± 0.001° |
| γ | 92.485 ± 0.002° |
| Cell volume | 832.87 ± 0.04 Å3 |
| Cell temperature | 120 K |
| Ambient diffraction temperature | 120 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0407 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4032781.cif |
| 202690 | 2017-11-07 | cif/ Updating files of 4032781 Original log message: Adding full bibliography for 4032781.cif. |
4032781.cif |
| 200407 | 2017-09-10 | cif/ Adding structures of 4032781 via cif-deposit CGI script. |
4032781.cif |
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Users of the data should acknowledge the original authors of the
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