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Information card for entry 4034639
Preview
| Coordinates | 4034639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H14 N2 O |
|---|---|
| Calculated formula | C16 H14 N2 O |
| SMILES | o1nc(nc1C)C(c1ccccc1)c1ccccc1 |
| Title of publication | Synthesis of 1,2,4-Oxadiazoles by Tandem Reaction of Nitroalkenes with Arenes and Nitriles in the Superacid TfOH. |
| Authors of publication | Golushko, Andrei A.; Khoroshilova, Olesya V.; Vasilyev, Aleksander V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 11 |
| Pages of publication | 7495 - 7500 |
| a | 12.8072 ± 0.0007 Å |
| b | 6.0525 ± 0.0004 Å |
| c | 16.8346 ± 0.0009 Å |
| α | 90° |
| β | 91.053 ± 0.005° |
| γ | 90° |
| Cell volume | 1304.72 ± 0.13 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 | 0.0466 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1147 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4034639.cif |
| 223116 | 2019-11-04 | cif/ Adding structures of 4034639 via cif-deposit CGI script. |
4034639.cif |
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Users of the data should acknowledge the original authors of the
structural data.