Information card for entry 4121428

Structure parameters

• Formula: C36 H30 F3 N O
• Calculated formula: C36 H30 F3 N O
• SMILES: [C@@H]12c3c(cc4c(c3)cccc4)C[C@@]1([C@@H](C(F)(F)F)O[C@@H](c1ccccc1)N2Cc1ccccc1)Cc1ccccc1.[C@H]12c3c(cc4c(c3)cccc4)C[C@]1([C@H](C(F)(F)F)O[C@H](c1ccccc1)N2Cc1ccccc1)Cc1ccccc1
• 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: 11.401 ± 0.003 Å
• b: 14.913 ± 0.004 Å
• c: 15.965 ± 0.004 Å
• α: 90°
• β: 97.817 ± 0.003°
• γ: 90°
• Cell volume: 2689.2 ± 1.2 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0955
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No