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Information card for entry 7155272
Preview
| Coordinates | 7155272.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H31 B N4 O2 |
|---|---|
| Calculated formula | C43 H31 B N4 O2 |
| SMILES | c12ccccc1C=[N]([C@@H](c1cn(Cc3ccccc3)nn1)c1ccccc1)[B]12Oc2ccc3ccccc3c2c2c(ccc3ccccc23)O1 |
| Title of publication | The Bull-James assembly as a chiral auxiliary and shift reagent in kinetic resolution of alkyne amines by the CuAAC reaction. |
| Authors of publication | Brittain, William D. G.; Chapin, Brette M.; Zhai, Wenlei; Lynch, Vincent M.; Buckley, Benjamin R.; Anslyn, Eric V.; Fossey, John S. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2016 |
| Journal volume | 14 |
| Journal issue | 46 |
| Pages of publication | 10778 - 10782 |
| a | 9.4858 ± 0.0012 Å |
| b | 16.647 ± 0.002 Å |
| c | 20.977 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3312.5 ± 0.7 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0819 |
| Weighted residual factors for all reflections included in the refinement | 0.0831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7155272.cif |
| 190251 | 2017-01-09 | cif/ Updating files of 7155272 Original log message: Adding full bibliography for 7155272.cif. |
7155272.cif |
| 186213 | 2016-09-06 | cif/ Adding structures of 7155272 via cif-deposit CGI script. |
7155272.cif |
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Users of the data should acknowledge the original authors of the
structural data.