Information card for entry 7155551

Structure parameters

• Chemical name: (Z)-diethyl 1-acetyl-5-benzylidene-4-(trifluoromethyl)pyrrolidine-2,2-dicarboxylate
• Formula: C20 H22 F3 N O5
• Calculated formula: C20 H22 F3 N O5
• SMILES: N1(C(=C\c2ccccc2)/C(CC1(C(=O)OCC)C(=O)OCC)C(F)(F)F)C(=O)C
• Title of publication: Divergent synthesis from reactions of 2-trifluoromethyl-1,3-conjugated enynes with N-acetylated 2-aminomalonates.
• Authors of publication: Yang, Jieru; Zhou, Xiaofan; Zeng, Yu; Huang, Chaoqian; Xiao, Yuanjing; Zhang, Junliang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2017
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 2253 - 2258
• a: 8.8343 ± 0.0004 Å
• b: 10.9242 ± 0.0005 Å
• c: 10.9439 ± 0.0005 Å
• α: 103.635 ± 0.002°
• β: 97.925 ± 0.002°
• γ: 91.114 ± 0.002°
• Cell volume: 1015.12 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No