Information card for entry 4121427

Structure parameters

• Formula: C20 H18 F3 N O
• Calculated formula: C20 H18 F3 N O
• SMILES: C1c2c(C[C@@H]([C@H]3c4c(CCN13)cccc4)C(=O)C(F)(F)F)cccc2
• 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: 5.6284 ± 0.0005 Å
• b: 15.5917 ± 0.0015 Å
• c: 18.8291 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1652.4 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No