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Information card for entry 4135207
Preview
| Coordinates | 4135207.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 Br N2 O6 |
|---|---|
| Calculated formula | C19 H13 Br N2 O6 |
| SMILES | Brc1ccc(C#C[C@@H](COC(=O)c2cc(N(=O)=O)cc(N(=O)=O)c2)C=C)cc1 |
| Title of publication | Regio- and Enantioselective Allylic Alkylation of Terminal Alkynes by Synergistic Rh/Cu Catalysis. |
| Authors of publication | Huang, Wen-Yu; Lu, Chun-Hua; Ghorai, Samir; Li, Bing; Li, Changkun |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| a | 13.6391 ± 0.0006 Å |
| b | 7.6769 ± 0.0003 Å |
| c | 18.8407 ± 0.0008 Å |
| α | 90° |
| β | 106.859 ± 0.002° |
| γ | 90° |
| Cell volume | 1887.95 ± 0.14 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 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 | 0.0851 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.1522 |
| Weighted residual factors for all reflections included in the refinement | 0.1715 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255665 (current) | 2020-08-27 | cif/ Adding structures of 4135207 via cif-deposit CGI script. |
4135207.cif |
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