Information card for entry 7128434

Structure parameters

• Formula: C20 H22 F3 N O2
• Calculated formula: C20 H22 F3 N O2
• SMILES: FC(F)(F)c1ccc2N([C@@]3([C@@](c2c1)(C)[C@@H]1C(=O)CCC1)CCCC3=O)C.FC(F)(F)c1ccc2N([C@]3([C@](c2c1)(C)[C@H]1C(=O)CCC1)CCCC3=O)C
• Title of publication: Oxyallyl cation promoted dearomative semipinacol rearrangement: a facile stereodivergent synthesis of spiro-indolines with contiguous quaternary centers.
• Authors of publication: Xie, Yu-Yang; Wang, Yun-Peng; Zhao, Xiao-Jing; Wang, Ai-Fang; Chen, Zhi-Min; Tu, Yong-Qiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 54
• Pages of publication: 6632 - 6635
• a: 10.432 Å
• b: 10.4321 ± 0.0005 Å
• c: 32.8983 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3580.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1961
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No