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Information card for entry 4129792
Preview
| Coordinates | 4129792.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 O |
|---|---|
| Calculated formula | C21 H22 O |
| SMILES | C1(=O)CCCC1/C(=C/c1ccc(cc1)C)c1ccc(cc1)C |
| Title of publication | Bifunctional Ligand-Assisted Catalytic Ketone α-Alkenylation with Internal Alkynes: Controlled Synthesis of Enones and Mechanistic Studies. |
| Authors of publication | Mo, Fanyang; Lim, Hee Nam; Dong, Guangbin |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 49 |
| Pages of publication | 15518 - 15527 |
| a | 8.1788 ± 0.0003 Å |
| b | 10.2198 ± 0.0004 Å |
| c | 11.0688 ± 0.0004 Å |
| α | 65.187 ± 0.002° |
| β | 89.264 ± 0.002° |
| γ | 78.398 ± 0.002° |
| Cell volume | 819.96 ± 0.06 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1118 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129792.cif |
| 240446 | 2019-11-25 | cif/ Adding structures of 4129792 via cif-deposit CGI script. |
4129792.cif |
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Users of the data should acknowledge the original authors of the
structural data.