Information card for entry 4121422

Structure parameters

• Formula: C26 H24 F3 N O
• Calculated formula: C26 H24 F3 N O
• SMILES: [C@H]12c3c(C[C@@]([C@H](c4ccccc4)N1Cc1ccccc1)(C)[C@H](C(F)(F)F)O2)cccc3.[C@@H]12c3c(C[C@]([C@@H](c4ccccc4)N1Cc1ccccc1)(C)[C@@H](C(F)(F)F)O2)cccc3
• Title of publication: Double C(sp(3))-H Bond Functionalization Mediated by Sequential Hydride Shift/Cyclization Process: Diastereoselective Construction of Polyheterocycles.
• Authors of publication: Mori, Keiji; Kurihara, Kazuki; Yabe, Shinnosuke; Yamanaka, Masahiro; Akiyama, Takahiko
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3744 - 3747
• a: 14.041 ± 0.004 Å
• b: 15.174 ± 0.004 Å
• c: 21.268 ± 0.006 Å
• α: 90°
• β: 108.413 ± 0.003°
• γ: 90°
• Cell volume: 4299 ± 2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No