Information card for entry 7157700

Structure parameters

• Formula: C1.9 H1.9 Cl0.1 F0.3 N0.1 O0.2 S0.1
• Calculated formula: C1.9 H1.9 Cl0.1 F0.3 N0.1 O0.2 S0.1
• Title of publication: Enantioselective addition of thiols to trifluoromethyl ketimines: synthesis of <i>N</i>,<i>S</i>-ketals.
• Authors of publication: Wang, Xiaonan; Gao, Yuan; Wei, Zhonglin; Cao, Jungang; Liang, Dapeng; Lin, Yingjie; Duan, Haifeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7431 - 7436
• a: 8.692 ± 0.001 Å
• b: 10.4626 ± 0.0012 Å
• c: 12.9164 ± 0.0015 Å
• α: 106.067 ± 0.002°
• β: 98.907 ± 0.002°
• γ: 110.261 ± 0.002°
• Cell volume: 1017.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0744
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No