Information card for entry 4121423

Structure parameters

• Formula: C25 H22 F3 N O
• Calculated formula: C25 H22 F3 N O
• SMILES: [C@@H]12c3c(C[C@@H]([C@@H](c4ccccc4)N1Cc1ccccc1)[C@@H](C(F)(F)F)O2)cccc3.[C@H]12c3c(C[C@H]([C@H](c4ccccc4)N1Cc1ccccc1)[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: 32.495 ± 0.004 Å
• b: 7.4802 ± 0.0009 Å
• c: 17.551 ± 0.002 Å
• α: 90°
• β: 105.813 ± 0.002°
• γ: 90°
• Cell volume: 4104.7 ± 0.8 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No