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Information card for entry 1559058
Preview
| Coordinates | 1559058.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H30 O5 |
|---|---|
| Calculated formula | C30 H30 O5 |
| SMILES | C1(C(=O)C=CC1=O)(C)C/C=C(\c1ccccc1)C1=C([C@@]2([C@](C1)(C(=O)CC2)C)O)c1ccccc1.O |
| 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 | 6.6633 ± 0.0002 Å |
| b | 19.2862 ± 0.0004 Å |
| c | 19.419 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2495.53 ± 0.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0926 |
| Weighted residual factors for significantly intense reflections | 0.2421 |
| Weighted residual factors for all reflections included in the refinement | 0.2483 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
1559058.cif |
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Users of the data should acknowledge the original authors of the
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