Information card for entry 4035045

Structure parameters

• Formula: C23.01 H28 Cl3 N O
• Calculated formula: C23 H28 Cl3 N O
• SMILES: ClC(Cl)(Cl)C(/C(=N/O)c1c(c(cc(c1C)C)C)C)c1c(c(c(c(c1)C)C)C)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: 9.1989 ± 0.0006 Å
• b: 11.3605 ± 0.0007 Å
• c: 12.1333 ± 0.0006 Å
• α: 68.473 ± 0.006°
• β: 81.496 ± 0.005°
• γ: 73.833 ± 0.006°
• Cell volume: 1131.4 ± 0.13 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: 0.0675
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No