Information card for entry 4035037

Structure parameters

• 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 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: 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 ų
• 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