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Information card for entry 4132240
Preview
| Coordinates | 4132240.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H29 N O2 |
|---|---|
| Calculated formula | C22 H29 N O2 |
| SMILES | N#CC(=C)[C@@]1(O)[C@]2(CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]2CC1)C |
| Title of publication | Nickel-Catalyzed Highly Regioselective Hydrocyanation of Terminal Alkynes with Zn(CN)<sub>2</sub> Using Water as the Hydrogen Source. |
| Authors of publication | Zhang, Xingjie; Xie, Xin; Liu, Yuanhong |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2018 |
| Journal volume | 140 |
| Journal issue | 24 |
| Pages of publication | 7385 - 7389 |
| a | 7.7684 ± 0.0002 Å |
| b | 10.9017 ± 0.0003 Å |
| c | 21.8627 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1851.53 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0376 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4132240.cif |
| 242241 | 2019-11-26 | cif/ Adding structures of 4132240 via cif-deposit CGI script. |
4132240.cif |
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Users of the data should acknowledge the original authors of the
structural data.