Information card for entry 4037710

Structure parameters

• Formula: C26 H20 F4 N2 O2
• Calculated formula: C26 H20 F4 N2 O2
• SMILES: FC(F)(F)[C@H]([C@]1(C(=NN(C1=O)c1ccccc1)c1ccccc1)C)CC(=O)c1ccc(F)cc1
• Title of publication: Organocatalytic Asymmetric Michael Addition of Pyrazol-5-ones to β-Trifluoromethyl-α,β-unsaturated ketones: Stereocontrolled Construction of Vicinal Quaternary and Tertiary Stereocenters.
• Authors of publication: Xu, Xinyao; He, Yanmin; Zhou, Jingqi; Li, Xinjuan; Zhu, Bo; Chang, Junbiao
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 10.6797 ± 0.0001 Å
• b: 14.616 ± 0.0001 Å
• c: 28.3819 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4430.26 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1195
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No