Information card for entry 7120466

Structure parameters

• Formula: C27 H25 F3 N2 O4 S
• Calculated formula: C27 H25 F3 N2 O4 S
• SMILES: S(=O)(=O)(N1c2ccccc2[C@@]2(N[C@]12c1ccccc1)[C@](C)(CC(F)(F)F)C(=O)OC)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@]2(N[C@@]12c1ccccc1)[C@@](C)(CC(F)(F)F)C(=O)OC)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: 11.1898 ± 0.0016 Å
• b: 21.424 ± 0.003 Å
• c: 11.0005 ± 0.0016 Å
• α: 90°
• β: 105.012 ± 0.003°
• γ: 90°
• Cell volume: 2547.2 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No