Information card for entry 7157806

Structure parameters

• Formula: C26 H20 Cl F3 N2 O2
• Calculated formula: C26 H20 Cl F3 N2 O2
• SMILES: Clc1ccc([C@H]2[C@@]3(N(C(=O)C2)CC(F)(F)F)C(=O)N(c2c3cccc2)Cc2ccccc2)cc1
• Title of publication: Stereoselective synthesis of trifluoroethyl 3,2'-spirooxindole γ-lactam through the organocatalytic cascade reaction of 3-((2,2,2-trifluoroethyl)amino)indolin-2-one.
• Authors of publication: Liu, Shuai-Jiang; Mao, Qing; Zhan, Gu; Qin, Rui; Chen, Ben-Hong; Xue, Jing; Luo, Meng-Lan; Zhao, Qian; Han, Bo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 2
• Pages of publication: 467 - 475
• a: 8.1617 ± 0.0004 Å
• b: 24.6313 ± 0.0011 Å
• c: 11.5178 ± 0.0007 Å
• α: 90°
• β: 91.993 ± 0.005°
• γ: 90°
• Cell volume: 2314.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No