Information card for entry 7128433

Structure parameters

• Formula: C20 H22 F3 N O2
• Calculated formula: C20 H21.5 F3 N O2
• SMILES: O=C1[C@H]([C@]2(c3c(N([C@]42C(=O)CCC4)C)ccc(C(F)(F)F)c3)C)CCC1.N1(C)[C@@]2(CCCC2=O)[C@](C)([C@@H]2C(=O)CCC2)c2c1ccc(c2)C(F)(F)F
• 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: 10.2944 ± 0.0006 Å
• b: 12.0674 ± 0.0007 Å
• c: 15.9401 ± 0.0008 Å
• α: 68.586 ± 0.002°
• β: 89.702 ± 0.003°
• γ: 78.26 ± 0.003°
• Cell volume: 1799.73 ± 0.18 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.1297
• Residual factor for significantly intense reflections: 0.0924
• Weighted residual factors for significantly intense reflections: 0.2598
• Weighted residual factors for all reflections included in the refinement: 0.2891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.634
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No