Information card for entry 7156048

Structure parameters

• Formula: C20 H17 Br O3
• Calculated formula: C20 H17 Br O3
• SMILES: Brc1ccc([C@@]2(OC(=C(C2=C)C(=O)OC)c2ccccc2)C)cc1
• Title of publication: Decarboxylation-promoted Pd-catalyzed asymmetric propargylic [3 + 2] annulation for the enantioselective construction of a quaternary stereocenter in 2,3-dihydrofurans.
• Authors of publication: Li, Kun; Zhu, Fu-Lin; Liu, Zhen-Ting; Tong, Jing; Hu, Xiang-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 5
• Pages of publication: 742 - 749
• a: 18.502 ± 0.003 Å
• b: 7.545 ± 0.0013 Å
• c: 14.387 ± 0.002 Å
• α: 90°
• β: 119.633 ± 0.003°
• γ: 90°
• Cell volume: 1745.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No