Information card for entry 4035040

Structure parameters

• Formula: C19 H20 Cl3 N O
• Calculated formula: C19 H20 Cl3 N O
• SMILES: ClC(Cl)(Cl)C(C(=N\O)\c1cc(ccc1C)C)c1cc(ccc1C)C
• Title of publication: Reactions of 3,3,3-Trihalogeno-1-nitropropenes with Arenes in the Superacid CF₃SO₃H: 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: 8.3415 ± 0.0002 Å
• b: 11.0216 ± 0.0003 Å
• c: 11.7741 ± 0.0003 Å
• α: 66.39 ± 0.003°
• β: 76.807 ± 0.002°
• γ: 80.568 ± 0.002°
• Cell volume: 962.49 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0451
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No