Information card for entry 1554326

Structure parameters

• Formula: C25 H16 F3 N3 O2
• Calculated formula: C25 H16 F3 N3 O2
• SMILES: FC1(F)c2c(N3C(=O)[C@]4(C(=NCC4)[C@]13c1ccc(F)cc1)c1ccccc1N=O)cccc2.FC1(F)c2c(N3C(=O)[C@@]4(C(=NCC4)[C@@]13c1ccc(F)cc1)c1ccccc1N=O)cccc2
• Title of publication: A Zn(OTf)2 catalyzed Ugi-type reaction of 3-(2-isocyanoethyl)indoles with indole-derived ketimines: rapid access to hexacyclic spiroindolines
• Authors of publication: Liu, Yun-Lin; Mao, Xiang-Yu; Lin, Xiao-Tong; Chen, Guo-Shu
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 15
• Pages of publication: 2303
• a: 19.5242 ± 0.0003 Å
• b: 8.4475 ± 0.0001 Å
• c: 25.582 ± 0.0004 Å
• α: 90°
• β: 107.178 ± 0.002°
• γ: 90°
• Cell volume: 4031.04 ± 0.11 ų
• Cell temperature: 100 ± 10 K
• Ambient diffraction temperature: 100 ± 10 K
• Number of distinct elements: 5
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1456
• 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