Information card for entry 1555903

Structure parameters

• Formula: C14 H13 Br O3
• Calculated formula: C14 H13 Br O3
• SMILES: Brc1ccc(C(=O)[C@@]2(C(=O)O[C@@H]2C)CC=C)cc1.Brc1ccc(C(=O)[C@]2(C(=O)O[C@H]2C)CC=C)cc1
• Title of publication: Relay Rh(II)/Pd(0) Dual Catalysis: Selective Construction of Cyclic All-Quaternary Carbon Centers.
• Authors of publication: Chen, Zi-Sheng; Huang, Xiao-Yan; Gao, Jin-Ming; Ji, Kegong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5876 - 5879
• a: 15.1061 ± 0.0013 Å
• b: 6.2721 ± 0.0006 Å
• c: 15.7059 ± 0.0014 Å
• α: 90°
• β: 114.169 ± 0.003°
• γ: 90°
• Cell volume: 1357.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1141
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No