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Information card for entry 4131167
Preview
| Coordinates | 4131167.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 Br N O |
|---|---|
| Calculated formula | C20 H20 Br N O |
| SMILES | Brc1ccc(C#C[C@@H](CC)CCC(=O)Nc2ccccc2)cc1 |
| Title of publication | Synthesis of Amides with Remote Stereocenters by Catalytic Asymmetric γ-Alkynylation of α,β-Unsaturated Amides. |
| Authors of publication | Wang, Zi-Xuan; Bai, Xiao-Yan; Yao, Han-Chao; Li, Bi-Jie |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2016 |
| Journal volume | 138 |
| Journal issue | 45 |
| Pages of publication | 14872 - 14875 |
| a | 9.336 ± 0.006 Å |
| b | 5.059 ± 0.003 Å |
| c | 19.254 ± 0.012 Å |
| α | 90° |
| β | 101.116 ± 0.009° |
| γ | 90° |
| Cell volume | 892.3 ± 1 Å3 |
| Cell temperature | 173.15 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0684 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.092 |
| Weighted residual factors for all reflections included in the refinement | 0.0969 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.155 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4131167.cif |
| 241447 | 2019-11-25 | cif/ Adding structures of 4131167 via cif-deposit CGI script. |
4131167.cif |
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Users of the data should acknowledge the original authors of the
structural data.