Information card for entry 7115951

Structure parameters

• Formula: C19 H17 Br O2
• Calculated formula: C19 H17 Br O2
• SMILES: Brc1ccc(C(=O)[C@H]([C@H](C#C)c2ccc(OC)cc2)C)cc1
• Title of publication: Highly diastereo- and enantioselective copper-catalyzed propargylic alkylation of acyclic ketone enamines for the construction of two vicinal stereocenters
• Authors of publication: De-Yang Zhang; Fu-Lin Zhu; Ya-Hui Wang; Xin-Hu Hu; Song Chen; Chuan-Jin Hou; Xiang-Ping Hu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 14459
• a: 5.5798 ± 0.0014 Å
• b: 15.675 ± 0.004 Å
• c: 19.082 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1669 ± 0.7 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No