Information card for entry 4121429

Structure parameters

• Formula: C28 H28 F3 N O
• Calculated formula: C28 H28 F3 N O
• SMILES: [C@H]12[C@](Cc3c1cccc3)([C@H](OC(N2Cc1ccccc1)(C)C)C(F)(F)F)Cc1ccccc1.[C@@H]12[C@@](Cc3c1cccc3)([C@@H](OC(N2Cc1ccccc1)(C)C)C(F)(F)F)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: 9.075 ± 0.002 Å
• b: 9.991 ± 0.002 Å
• c: 13.562 ± 0.003 Å
• α: 101.559 ± 0.002°
• β: 104.089 ± 0.003°
• γ: 97.615 ± 0.003°
• Cell volume: 1147 ± 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: 0.1004
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1821
• Weighted residual factors for all reflections included in the refinement: 0.202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No