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Information card for entry 1567089
Preview
| Coordinates | 1567089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (Z)-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-1-one |
|---|---|
| Formula | C17 H23 B O3 |
| Calculated formula | C17 H23 B O3 |
| SMILES | O1C(C(OB1/C=C\CCC(=O)c1ccccc1)(C)C)(C)C |
| Title of publication | Cu-Catalyzed Carboboration of Acetylene with Michael Acceptors |
| Authors of publication | Cheng, Tairan; Liu, Boxiang; Wu, Rui; Zhu, Shifa |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 21.7236 ± 0.0019 Å |
| b | 13.8308 ± 0.0011 Å |
| c | 10.9428 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3287.8 ± 0.5 Å3 |
| Cell temperature | 149.99 ± 0.1 K |
| Ambient diffraction temperature | 149.99 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0762 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1258 |
| Weighted residual factors for all reflections included in the refinement | 0.1415 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275929 (current) | 2022-06-09 | cif/ Adding structures of 1567089 via cif-deposit CGI script. |
1567089.cif |
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