Information card for entry 4029297

Structure parameters

• Formula: C23 H20 Cl F3 N2 O4
• Calculated formula: C23 H20 Cl F3 N2 O4
• SMILES: c1(ccc2c(C3(CC(=C\C(=O)OCC)/N3C(=O)N2Cc2ccc(cc2)OC)C(F)(F)F)c1)Cl
• Title of publication: Nucleophilic lewis base dependent addition reactions of allenoates with trifluoromethylated cyclic ketimines.
• Authors of publication: Yang, Li-Jun; Li, Shen; Wang, Shuai; Nie, Jing; Ma, Jun-An
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 8
• Pages of publication: 3547 - 3558
• a: 10.062 ± 0.009 Å
• b: 12.589 ± 0.011 Å
• c: 18.91 ± 0.017 Å
• α: 90°
• β: 101.187 ± 0.008°
• γ: 90°
• Cell volume: 2350 ± 4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No