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Information card for entry 4516849
Preview
| Coordinates | 4516849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N3 O |
|---|---|
| Calculated formula | C19 H21 N3 O |
| SMILES | O1N(C(N=C1N1CCCC1)(c1ccccc1)c1ccccc1)C |
| Title of publication | Copper(I)-Catalyzed 1,3-Dipolar Cycloaddition of Ketonitrones to Dialkylcyanamides: A Step toward Sustainable Generation of 2,3-Dihydro-1,2,4-oxadiazoles. |
| Authors of publication | Melekhova, Anna A.; Smirnov, Andrey S.; Novikov, Alexander S.; Panikorovskii, Taras L.; Bokach, Nadezhda A.; Kukushkin, Vadim Yu |
| Journal of publication | ACS omega |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 4 |
| Pages of publication | 1380 - 1391 |
| a | 14.5573 ± 0.0016 Å |
| b | 8.6999 ± 0.0009 Å |
| c | 12.7827 ± 0.0014 Å |
| α | 90° |
| β | 96.586 ± 0.01° |
| γ | 90° |
| Cell volume | 1608.2 ± 0.3 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.1305 |
| Weighted residual factors for all reflections included in the refinement | 0.1427 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.7107 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. |
4516849.cif |
| 239588 | 2019-11-24 | cif/ Adding structures of 4516849 via cif-deposit CGI script. |
4516849.cif |
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Users of the data should acknowledge the original authors of the
structural data.