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Information card for entry 4514670
Preview
| Coordinates | 4514670.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H20 O2 |
|---|---|
| Calculated formula | C22 H20 O2 |
| SMILES | O=C(c1c(c(C(=O)c2ccccc2)c2c(c1)cccc2)CC)CC |
| 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 | 15.8408 ± 0.0008 Å |
| b | 13.142 ± 0.0007 Å |
| c | 16.3982 ± 0.0009 Å |
| α | 90° |
| β | 98.987 ± 0.002° |
| γ | 90° |
| Cell volume | 3371.9 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0411 |
| Residual factor for significantly intense reflections | 0.0359 |
| Weighted residual factors for significantly intense reflections | 0.0917 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219849 (current) | 2019-10-28 | cif/ Adding structures of 4514670 via cif-deposit CGI script. |
4514670.cif |
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Users of the data should acknowledge the original authors of the
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