Information card for entry 1513816

Structure parameters

• Formula: C20 H20 Cl F3 N2 O5
• Calculated formula: C20 H16 Cl F3 N2 O3
• SMILES: Clc1ccc([C@](CC(=C2\c3c(NC2=O)cccc3)\C)(CN(=O)=O)C(F)(F)F)cc1
• Title of publication: Highly enantioselective organocatalyzed vinylogous Michael-type reaction for the construction of trifluoromethylated all-carbon quaternary stereocenters.
• Authors of publication: Chen, Qiao; Wang, Guoqiang; Jiang, Xianxing; Xu, Zhaoqing; Lin, Li; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 1394 - 1397
• a: 7.6488 ± 0.0011 Å
• b: 16.8386 ± 0.0013 Å
• c: 17.921 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2308.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.1738
• Residual factor for significantly intense reflections: 0.1035
• Weighted residual factors for significantly intense reflections: 0.2653
• Weighted residual factors for all reflections included in the refinement: 0.3379
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No