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Information card for entry 4135208
Preview
| Coordinates | 4135208.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C30 H33 Cu I N2 O2 P |
|---|---|
| Calculated formula | C30 H33 Cu I N2 O2 P |
| SMILES | I[Cu]12[N]3=C(OC[C@@H]3C(C)C)c3c([P]1(c1ccccc1C1OC[C@@H]([N]2=1)C(C)C)c1ccccc1)cccc3 |
| 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 | 10.5663 ± 0.0007 Å |
| b | 12.6322 ± 0.0008 Å |
| c | 22.8317 ± 0.0014 Å |
| α | 90° |
| β | 92.385 ± 0.003° |
| γ | 90° |
| Cell volume | 3044.8 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1044 |
| Residual factor for significantly intense reflections | 0.089 |
| Weighted residual factors for significantly intense reflections | 0.251 |
| Weighted residual factors for all reflections included in the refinement | 0.2673 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255666 (current) | 2020-08-27 | cif/ Adding structures of 4135208 via cif-deposit CGI script. |
4135208.cif |
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