Information card for entry 4126421

Structure parameters

• Formula: C22 H24 Br2 O2
• Calculated formula: C22 H24 Br2 O2
• SMILES: Br/C(=C/[C@@H]1C=C(C[C@H]2[C@@H](C(=O)OC)CCC(=C12)Br)C)c1ccc(C)cc1.Br/C(=C/[C@H]1C=C(C[C@@H]2[C@H](C(=O)OC)CCC(=C12)Br)C)c1ccc(C)cc1
• 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: 11.9006 ± 0.0012 Å
• b: 12.1348 ± 0.001 Å
• c: 14.5838 ± 0.0011 Å
• α: 90°
• β: 105.775 ± 0.003°
• γ: 90°
• Cell volume: 2026.7 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1027
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No