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Information card for entry 4132321
Preview
| Coordinates | 4132321.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H14 O |
|---|---|
| Calculated formula | C13 H14 O |
| SMILES | c12ccccc1C[C@]([C@H]2O)(C)CC#C.c12ccccc1C[C@@]([C@@H]2O)(C)CC#C |
| Title of publication | Re(I)-Catalyzed Hydropropargylation of Silyl Enol Ethers Utilizing Dynamic Interconversion of Vinylidene-Alkenylmetal Intermediates via 1,5-Hydride Transfer. |
| Authors of publication | Iwasawa, Nobuharu; Watanabe, Shoya; Ario, Akane; Sogo, Hideyuki |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 25 |
| Pages of publication | 7769 - 7772 |
| a | 23.4971 ± 0.0007 Å |
| b | 23.4971 ± 0.0007 Å |
| c | 10.1419 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4849.3 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1012 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| 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. |
4132321.cif |
| 242307 | 2019-11-26 | cif/ Adding structures of 4132321 via cif-deposit CGI script. |
4132321.cif |
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Users of the data should acknowledge the original authors of the
structural data.