Information card for entry 7120468

Structure parameters

• Formula: C26 H23 F3 N2 O2 S
• Calculated formula: C26 H23 F3 N2 O2 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@]2(N=C2c2ccccc2)[C@](C1)(C)CC(F)(F)F)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@]2(N=C2c2ccccc2)[C@@](C1)(C)CC(F)(F)F)c1ccc(cc1)C
• Title of publication: Copper-catalyzed trifluoromethylazidation and rearrangement of aniline-linked 1,7-enynes: access to CF3-substituted azaspirocyclic dihydroquinolin-2-ones and furoindolines
• Authors of publication: Shi, Min; Wei, Yin; Yu, Liu-Zhu
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 12.394 ± 0.003 Å
• b: 26.081 ± 0.007 Å
• c: 8.658 ± 0.003 Å
• α: 90°
• β: 122.75 ± 0.005°
• γ: 90°
• Cell volume: 2353.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No