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Information card for entry 4519165
Preview
| Coordinates | 4519165.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H18 N2 |
|---|---|
| Calculated formula | C19 H18 N2 |
| SMILES | c1(ccccc1)c1ccc(cc1)[C@H](CCCCC#N)C#N |
| Title of publication | Nickel-Catalyzed Regiodivergent Cyanation of Allylic Alcohols: Scope, Mechanism, and Application to the Synthesis of 1,n-Dinitriles |
| Authors of publication | Long, Jinguo; Xia, Shaomiao; Wang, Ting; Cheng, Gui-Juan; Fang, Xianjie |
| Journal of publication | ACS Catalysis |
| Year of publication | 2021 |
| Journal volume | 11 |
| Journal issue | 22 |
| Pages of publication | 13880 - 13890 |
| a | 5.693 ± 0.002 Å |
| b | 7.6997 ± 0.0014 Å |
| c | 17.596 ± 0.004 Å |
| α | 90° |
| β | 90.139 ± 0.016° |
| γ | 90° |
| Cell volume | 771.3 ± 0.4 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.1057 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1027 |
| Weighted residual factors for all reflections included in the refinement | 0.1169 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271031 (current) | 2021-12-03 | cif/ Adding structures of 4519165 via cif-deposit CGI script. |
4519165.cif |
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Users of the data should acknowledge the original authors of the
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