Information card for entry 4037709

Structure parameters

• Formula: C26 H20 Br F3 N2 O
• Calculated formula: C26 H20 Br F3 N2 O
• SMILES: Brc1ccc(/C=C/[C@@H]([C@]2(C(=NN(c3ccccc3)C2=O)c2ccccc2)C)C(F)(F)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: 18.549 ± 0.0002 Å
• b: 15.9048 ± 0.0002 Å
• c: 7.709 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2274.29 ± 0.05 ų
• Cell temperature: 295 ± 3 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No