Information card for entry 1543309

Structure parameters

• Formula: C22 H26 F N3 O3
• Calculated formula: C22 H26 F N3 O3
• SMILES: Fc1ccc(cc1)[C@@H](NC(=O)OC(C)(C)C)[C@H](C(=O)N1c2ncccc2CC1)C
• Title of publication: Direct Catalytic Asymmetric Mannich-Type Reaction of Alkylamides.
• Authors of publication: Arteaga, Fernando Arteaga; Liu, Zijian; Brewitz, Lennart; Chen, Jianyang; Sun, Bo; Kumagai, Naoya; Shibasaki, Masakatsu
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2391 - 2394
• a: 9.11599 ± 0.00016 Å
• b: 13.3173 ± 0.0002 Å
• c: 34.5039 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4188.79 ± 0.12 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.051
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No