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Information card for entry 4514674
Preview
| Coordinates | 4514674.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H13 N O |
|---|---|
| Calculated formula | C19 H13 N O |
| SMILES | O=C(c1cc(c(C)c2c1cccc2)C#N)c1ccccc1 |
| Title of publication | Copper-Catalyzed [4+2]-Cycloadditions of Isoxazoles with 2-Alkynylbenzaldehydes To Access Distinct α-Carbonylnaphthalene Derivatives: C(3,4)- versus C(4,5)-Regioselectivity at Isoxazoles |
| Authors of publication | Giri, Sovan Sundar; Liu, Rai-Shung |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 7328 |
| a | 7.861 ± 0.002 Å |
| b | 9.282 ± 0.003 Å |
| c | 9.934 ± 0.003 Å |
| α | 83.675 ± 0.009° |
| β | 72.702 ± 0.009° |
| γ | 85.815 ± 0.009° |
| Cell volume | 687.2 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.049 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0888 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219853 (current) | 2019-10-28 | cif/ Adding structures of 4514674 via cif-deposit CGI script. |
4514674.cif |
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