Information card for entry 7125726

Structure parameters

• Formula: C14 H14 Br F3 N2 O2
• Calculated formula: C14 H14 Br F3 N2 O2
• Title of publication: N-Protecting group tuning of the enantioselectivity in Strecker reactions of trifluoromethyl ketimines to synthesize quaternary α-trifluoromethyl amino nitriles by ion pair catalysis.
• Authors of publication: Du, Mengyuan; Yu, Longhui; Du, Ting; Li, Zhaokun; Luo, Yueyang; Meng, Xiangyu; Tian, Zhengtao; Zheng, Changwu; Cao, Weiguo; Zhao, Gang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1581 - 1584
• a: 9.2263 ± 0.0004 Å
• b: 15.7424 ± 0.0007 Å
• c: 11.8768 ± 0.0006 Å
• α: 90°
• β: 108.325 ± 0.002°
• γ: 90°
• Cell volume: 1637.56 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No