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Information card for entry 7118142
Preview
| Coordinates | 7118142.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H20 B O2 P |
|---|---|
| Calculated formula | C12 H20 B O2 P |
| SMILES | [BH3][P@](C(C)(C)C)(C)OC(=O)c1ccccc1 |
| Title of publication | Stereospecific SN2@P reactions: novel access to bulky P-stereogenic ligands. |
| Authors of publication | Orgué, Sílvia; Flores-Gaspar, Areli; Biosca, Maria; Pàmies, Oscar; Diéguez, Montserrat; Riera, Antoni; Verdaguer, Xavier |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2015 |
| Journal volume | 51 |
| Journal issue | 99 |
| Pages of publication | 17548 - 17551 |
| a | 10.596 ± 0.0009 Å |
| b | 11.039 ± 0.0009 Å |
| c | 11.6053 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1357.46 ± 0.19 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0316 |
| Residual factor for significantly intense reflections | 0.0271 |
| Weighted residual factors for significantly intense reflections | 0.0795 |
| Weighted residual factors for all reflections included in the refinement | 0.0955 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.264 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118142.cif |
| 170856 | 2015-12-07 | cif/ Adding structures of 7118142 via cif-deposit CGI script. |
7118142.cif |
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Users of the data should acknowledge the original authors of the
structural data.