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Information card for entry 4135257
Preview
| Coordinates | 4135257.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H33 B O3 |
|---|---|
| Calculated formula | C26 H33 B O3 |
| SMILES | O=C(C1CC([C@H](c2ccccc2)CC)(C1)B1OC(C(O1)(C)C)(C)C)c1ccccc1 |
| Title of publication | Difunctionalization of C-C σ-Bonds Enabled by the Reaction of Bicyclo[1.1.0]butyl Boronate Complexes with Electrophiles: Reaction Development, Scope, and Stereochemical Origins. |
| Authors of publication | Bennett, Steven H.; Fawcett, Alexander; Denton, Elliott H.; Biberger, Tobias; Fasano, Valerio; Winter, Nils; Aggarwal, Varinder K. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 39 |
| Pages of publication | 16766 - 16775 |
| a | 10.0127 ± 0.0003 Å |
| b | 11.0765 ± 0.0004 Å |
| c | 10.3165 ± 0.0004 Å |
| α | 90° |
| β | 91.013 ± 0.002° |
| γ | 90° |
| Cell volume | 1143.98 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0528 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0868 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135257.cif |
| 257117 | 2020-10-04 | cif/ Updating files of 4135252, 4135253, 4135254, 4135255, 4135256, 4135257 Original log message: Adding full bibliography for 4135252--4135257.cif. |
4135257.cif |
| 256539 | 2020-09-19 | cif/ Adding structures of 4135257 via cif-deposit CGI script. |
4135257.cif |
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Users of the data should acknowledge the original authors of the
structural data.