Information card for entry 4121430

Structure parameters

• Formula: C33 H30 F3 N O2
• Calculated formula: C33 H30 F3 N O2
• SMILES: [C@H]1(c2ccccc2)N([C@H]2[C@@]([C@@H](C(F)(F)F)O1)(Cc1c(cccc21)OC)Cc1ccccc1)Cc1ccccc1.[C@@H]1(c2ccccc2)N([C@@H]2[C@]([C@H](C(F)(F)F)O1)(Cc1c(cccc21)OC)Cc1ccccc1)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: 17.148 ± 0.002 Å
• b: 11.3383 ± 0.0015 Å
• c: 14.3781 ± 0.0019 Å
• α: 90°
• β: 96.218 ± 0.002°
• γ: 90°
• Cell volume: 2779.1 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0807
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No