Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1566679
Preview
| Coordinates | 1566679.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23 H27 B O3 |
|---|---|
| Calculated formula | C23 H27 B O3 |
| SMILES | B1(/C(CCC(=O)c2ccccc2)=C/c2ccccc2)OC(C(C)(C)O1)(C)C |
| Title of publication | Catalyst-Controlled Selective Borocarbonylation of Benzylidenecyclopropanes: Regiodivergent Synthesis of γ-Vinylboryl Ketones and β-Cyclopropylboryl Ketones |
| Authors of publication | wu, Fu-Peng; Wu, Xiao-Feng |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 12.4943 ± 0.001 Å |
| b | 9.9586 ± 0.0007 Å |
| c | 16.762 ± 0.0013 Å |
| α | 90° |
| β | 95.6616 ± 0.0015° |
| γ | 90° |
| Cell volume | 2075.5 ± 0.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0681 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.1209 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273878 (current) | 2022-03-22 | cif/ Adding structures of 1566678, 1566679 via cif-deposit CGI script. |
1566679.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.