Information card for entry 4121431

Structure parameters

• Formula: C26 H24 F3 N O2
• Calculated formula: C26 H24 F3 N O2
• SMILES: [C@@H]12c3c(C[C@@H]([C@@H](c4ccccc4)N1Cc1ccccc1)[C@@H](C(F)(F)F)O2)c(ccc3)OC.[C@H]12c3c(C[C@H]([C@H](c4ccccc4)N1Cc1ccccc1)[C@H](C(F)(F)F)O2)c(ccc3)OC
• 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: 9.687 ± 0.002 Å
• b: 9.819 ± 0.002 Å
• c: 12.399 ± 0.003 Å
• α: 83.01 ± 0.003°
• β: 73.99 ± 0.003°
• γ: 70.346 ± 0.003°
• Cell volume: 1067 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No