Information card for entry 7224057

Structure parameters

• Common name: (S,R)-3p
• Chemical name: (S)-7-((R)-1-(4-bromophenyl)prop-2-yn-1-yl)-1,4-dioxaspiro[4.5]decan-8-one
• Formula: C17 H17 Br O3
• Calculated formula: C17 H17 Br O3
• SMILES: Brc1ccc([C@H]([C@H]2C(=O)CCC3(C2)OCCO3)C#C)cc1.Brc1ccc([C@@H]([C@@H]2C(=O)CCC3(C2)OCCO3)C#C)cc1
• Title of publication: Highly diastereo-/enantioselective Cu-catalyzed propargylic alkylations of propargyl acetates with cyclic enamines
• Authors of publication: Zhang, Cheng; Hui, Yun-Ze; Zhang, De-Yang; Hu, Xiang-Ping
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 5.776 ± 0.003 Å
• b: 32.024 ± 0.016 Å
• c: 9.608 ± 0.004 Å
• α: 90°
• β: 115.031 ± 0.013°
• γ: 90°
• Cell volume: 1610.3 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1427
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2529
• Weighted residual factors for all reflections included in the refinement: 0.2839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No