Information card for entry 4133310

Structure parameters

• Formula: C32 H32 F N3 O4
• Calculated formula: C32 H32 F N3 O4
• SMILES: F[C@H](/C=C/C(=O)n1nc(cc1c1ccccc1)c1ccccc1)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC)cc1
• Title of publication: Catalytic Asymmetric Construction of Halogenated Stereogenic Carbon Centers by Direct Vinylogous Mannich-Type Reaction.
• Authors of publication: Zhong, Feng; Yue, Wen-Jun; Zhang, Hai-Jun; Zhang, Cheng-Yuan; Yin, Liang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 45
• Pages of publication: 15170 - 15175
• a: 5.3565 ± 0.0005 Å
• b: 22.187 ± 0.002 Å
• c: 23.89 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2839.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0635
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No