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Information card for entry 4514673
Preview
| Coordinates | 4514673.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H14 N4 |
|---|---|
| Calculated formula | C22 H14 N4 |
| SMILES | n1ccc(nc1)c1c2ncnc(c2c2c(c1)cccc2)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 | 9.9466 ± 0.0006 Å |
| b | 17.8664 ± 0.001 Å |
| c | 9.4521 ± 0.0005 Å |
| α | 90° |
| β | 100.253 ± 0.003° |
| γ | 90° |
| Cell volume | 1652.91 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0644 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1033 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219852 (current) | 2019-10-28 | cif/ Adding structures of 4514673 via cif-deposit CGI script. |
4514673.cif |
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