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Information card for entry 1559060
Preview
| Coordinates | 1559060.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C34 H30 O6 |
|---|---|
| Calculated formula | C34 H30 O6 |
| SMILES | C1(=O)CCC(=O)C1(C)C[C@H]1C(=C2C(=C3[C@]([C@H]2[C@@H]2[C@H]1C(=O)OC2=O)(C(=O)CC3)C)c1ccccc1)c1ccccc1 |
| Title of publication | Stereoselective Synthesis of Pentasubstituted 1,3-Dienes via Ni-Catalyzed Reductive Coupling of Unsymmetrical Internal Alkynes |
| Authors of publication | Zhou, Zhijun; Chen, Jiachang; chen, Herong; Kong, Wangqing |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 6.6786 ± 0.0013 Å |
| b | 19.494 ± 0.004 Å |
| c | 21.437 ± 0.004 Å |
| α | 90° |
| β | 92.008 ± 0.009° |
| γ | 90° |
| Cell volume | 2789.2 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.2052 |
| Residual factor for significantly intense reflections | 0.0967 |
| Weighted residual factors for significantly intense reflections | 0.2063 |
| Weighted residual factors for all reflections included in the refinement | 0.2695 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.944 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 256333 (current) | 2020-09-11 | cif/ Adding structures of 1559058, 1559059, 1559060 via cif-deposit CGI script. |
1559060.cif |
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Users of the data should acknowledge the original authors of the
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