Information card for entry 4126899

Structure parameters

• Formula: C14 H16 Br N O
• Calculated formula: C14 H16 Br N O
• SMILES: Brc1ccc(cc1)C[C@@H](NC(=O)C(C)C)C#C
• Title of publication: Highly Enantioselective Synthesis of Propargyl Amides through Rh-Catalyzed Asymmetric Hydroalkynylation of Enamides: Scope, Mechanism, and Origin of Selectivity.
• Authors of publication: Bai, Xiao-Yan; Zhang, Wen-Wen; Li, Qian; Li, Bi-Jie
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 4.861 ± 0.0002 Å
• b: 9.8176 ± 0.0004 Å
• c: 14.4748 ± 0.0005 Å
• α: 90°
• β: 90.212 ± 0.004°
• γ: 90°
• Cell volume: 690.78 ± 0.05 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 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: 0.0438
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No