Information card for entry 7120465

Structure parameters

• Formula: C26 H27 F3 N2 O3 S
• Calculated formula: C26 H27 F3 N2 O3 S
• SMILES: S(=O)(=O)(Nc1c([C@]2(N[C@H]2c2ccccc2)[C@@](CC(F)(F)F)(CO)C)cccc1)c1ccc(cc1)C.S(=O)(=O)(Nc1c([C@@]2(N[C@@H]2c2ccccc2)[C@](CC(F)(F)F)(CO)C)cccc1)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: 13.7278 ± 0.0017 Å
• b: 14.2768 ± 0.0018 Å
• c: 14.0025 ± 0.0018 Å
• α: 90°
• β: 118.039 ± 0.003°
• γ: 90°
• Cell volume: 2422.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No