Information card for entry 7120461

Structure parameters

• Formula: C25 H23 N5 O2 S
• Calculated formula: C25 H23 N5 O2 S
• SMILES: S(=O)(=O)(N1c2c(cccc2)[C@@]2(N=N#N)[C@@](C1)(CN=C2c1ccccc1)C)c1ccc(cc1)C.S(=O)(=O)(N1c2c(cccc2)[C@]2(N=N#N)[C@](C1)(CN=C2c1ccccc1)C)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: 13.9067 ± 0.0015 Å
• b: 18.439 ± 0.002 Å
• c: 8.897 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No