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Information card for entry 4514672
Preview
| Coordinates | 4514672.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H11 N O |
|---|---|
| Calculated formula | C18 H11 N O |
| SMILES | O=C(c1ccccc1)c1c2ccccc2cc(C#N)c1 |
| 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 | 8.2853 ± 0.0005 Å |
| b | 31.984 ± 0.0018 Å |
| c | 19.542 ± 0.0011 Å |
| α | 90° |
| β | 93.546 ± 0.003° |
| γ | 90° |
| Cell volume | 5168.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0723 |
| Residual factor for significantly intense reflections | 0.0616 |
| Weighted residual factors for significantly intense reflections | 0.1554 |
| Weighted residual factors for all reflections included in the refinement | 0.1615 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514672.cif |
| 250444 | 2020-04-07 | cif/4 Fixing Z values and formulae |
4514672.cif |
| 219851 | 2019-10-28 | cif/ Adding structures of 4514672 via cif-deposit CGI script. |
4514672.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.