Information card for entry 4126418

Structure parameters

• Formula: C23 H26 Br2 O2
• Calculated formula: C23 H26 Br2 O2
• SMILES: BrC1=C2[C@H]([C@H](CC1)C(=O)OC)CC(=C[C@H]2/C=C(/Br)c1ccc(cc1)CC)C.BrC1=C2[C@@H]([C@@H](CC1)C(=O)OC)CC(=C[C@@H]2/C=C(/Br)c1ccc(cc1)CC)C
• Title of publication: Lewis Acid-Catalyzed Selective [2 + 2]-Cycloaddition and Dearomatizing Cascade Reaction of Aryl Alkynes with Acrylates.
• Authors of publication: Shen, Liang; Zhao, Kai; Doitomi, Kazuki; Ganguly, Rakesh; Li, Yong-Xin; Shen, Zhi-Liang; Hirao, Hajime; Loh, Teck-Peng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 7.7807 ± 0.0004 Å
• b: 10.8974 ± 0.0005 Å
• c: 12.8013 ± 0.0006 Å
• α: 89.442 ± 0.003°
• β: 82.532 ± 0.003°
• γ: 83.422 ± 0.003°
• Cell volume: 1069.11 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No