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Information card for entry 7131008
Preview
| Coordinates | 7131008.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H24 N2 S |
|---|---|
| Calculated formula | C26 H24 N2 S |
| SMILES | c1ccccc1c1ccc(cc1)[C@H](C#N)CCC(C)(C)c1nc2c(cccc2)s1 |
| Title of publication | Merging photoredox with copper catalysis: enantioselective remote cyanation <i>via</i> 1,4-heteroaryl migration. |
| Authors of publication | Guo, Kang; Han, Chunyu; Xie, Xiaofei; Chen, Bin; Cao, Shujun; Yuan, Weidong; Chen, Kang; Liu, Fang; Zhu, Yingguang |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2022 |
| a | 5.9714 ± 0.0006 Å |
| b | 7.5838 ± 0.0007 Å |
| c | 23.115 ± 0.002 Å |
| α | 90° |
| β | 96.615 ± 0.003° |
| γ | 90° |
| Cell volume | 1039.81 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0343 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.093 |
| Weighted residual factors for all reflections included in the refinement | 0.0932 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279330 (current) | 2022-11-17 | cif/ Adding structures of 7131008 via cif-deposit CGI script. |
7131008.cif |
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Users of the data should acknowledge the original authors of the
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