Information card for entry 4131167

Structure parameters

• Formula: C20 H20 Br N O
• Calculated formula: C20 H20 Br N O
• SMILES: Brc1ccc(C#C[C@@H](CC)CCC(=O)Nc2ccccc2)cc1
• Title of publication: Synthesis of Amides with Remote Stereocenters by Catalytic Asymmetric γ-Alkynylation of α,β-Unsaturated Amides.
• Authors of publication: Wang, Zi-Xuan; Bai, Xiao-Yan; Yao, Han-Chao; Li, Bi-Jie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 45
• Pages of publication: 14872 - 14875
• a: 9.336 ± 0.006 Å
• b: 5.059 ± 0.003 Å
• c: 19.254 ± 0.012 Å
• α: 90°
• β: 101.116 ± 0.009°
• γ: 90°
• Cell volume: 892.3 ± 1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.155
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No