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Information card for entry 1555870
Preview
| Coordinates | 1555870.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N O2 |
|---|---|
| Calculated formula | C20 H21 N O2 |
| SMILES | O=C1c2c(C[C@@]1(C(=O)NC(C)(C)C)c1ccccc1)cccc2 |
| Title of publication | Nickel(II)-Catalyzed Enantioselective α-Vinylation of β-Keto Amides/Esters with Hypervalent Iodine Salts. |
| Authors of publication | Guo, Jing; Lin, Lili; Liu, Yangbin; Li, Xiangqiang; Liu, Xiaohua; Feng, Xiaoming |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 21 |
| Pages of publication | 5540 - 5543 |
| a | 7.0663 ± 0.0004 Å |
| b | 8.3624 ± 0.0005 Å |
| c | 8.9048 ± 0.0007 Å |
| α | 115.442 ± 0.007° |
| β | 109.848 ± 0.006° |
| γ | 92.591 ± 0.005° |
| Cell volume | 435.48 ± 0.06 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0673 |
| Residual factor for significantly intense reflections | 0.0669 |
| Weighted residual factors for significantly intense reflections | 0.1472 |
| Weighted residual factors for all reflections included in the refinement | 0.1484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.125 |
| 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 |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555870.cif |
| 239195 | 2019-11-24 | cif/ Adding structures of 1555870 via cif-deposit CGI script. |
1555870.cif |
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Users of the data should acknowledge the original authors of the
structural data.