Information card for entry 7128435

Structure parameters

• Formula: C19 H23 N O2
• Calculated formula: C19 H23 N O2
• SMILES: O=C1[C@]2(N(c3ccccc3[C@@]2(C)[C@H]2CCCC2=O)C)CCC1.O=C1[C@@]2(N(c3ccccc3[C@]2(C)[C@@H]2CCCC2=O)C)CCC1
• 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: 9.2267 ± 0.0007 Å
• b: 21.642 ± 0.0017 Å
• c: 8.7088 ± 0.0007 Å
• α: 90°
• β: 112.336 ± 0.002°
• γ: 90°
• Cell volume: 1608.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.145
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No