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Information card for entry 4035037
Preview
| Coordinates | 4035037.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H12 Cl3 N O |
|---|---|
| Calculated formula | C15 H12 Cl3 N O |
| SMILES | ClC(Cl)(Cl)C(NC(=O)c1ccccc1)c1ccccc1 |
| Title of publication | Reactions of 3,3,3-Trihalogeno-1-nitropropenes with Arenes in the Superacid CF<sub>3</sub>SO<sub>3</sub>H: Synthesis of ( Z)-3,3,3-Trihalogeno-1,2-diarylpropan-1-one Oximes and Study on the Reaction Mechanism. |
| Authors of publication | Golushko, Andrei A.; Sandzhieva, Maria A.; Ivanov, Alexander Yu; Boyarskaya, Irina A.; Khoroshilova, Olesya V.; Barkov, Alexey Yu; Vasilyev, Aleksander V. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 17 |
| Pages of publication | 10142 - 10157 |
| a | 5.5726 ± 0.0004 Å |
| b | 16.6112 ± 0.0008 Å |
| c | 15.731 ± 0.001 Å |
| α | 90° |
| β | 96.073 ± 0.006° |
| γ | 90° |
| Cell volume | 1448.01 ± 0.16 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0556 |
| Weighted residual factors for significantly intense reflections | 0.1014 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.224 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
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