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Information card for entry 1565339
Preview
| Coordinates | 1565339.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H28 Br N O2 |
|---|---|
| Calculated formula | C29 H28 Br N O2 |
| SMILES | Brc1ccc([C@@H]([C@](C(=O)OC(C)(C)C)(C#N)[C@@H](C=C)c2ccc3c(c2)cccc3)C=C)cc1 |
| Title of publication | Stereodivergent Synthesis via Iridium-Catalyzed Asymmetric Double Allylic Alkylation of Cyanoacetate |
| Authors of publication | Shen, Chong; Cheng, Xiang; Wei, Liang; Wang, Ruo-Qing; Wang, Chun-Jiang |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 7.5303 ± 0.0001 Å |
| b | 8.6955 ± 0.0001 Å |
| c | 39.2876 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2572.54 ± 0.05 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0279 |
| Weighted residual factors for significantly intense reflections | 0.0727 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270790 (current) | 2021-11-21 | cif/ Adding structures of 1565337, 1565338, 1565339, 1565340 via cif-deposit CGI script. |
1565339.cif |
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Users of the data should acknowledge the original authors of the
structural data.