Information card for entry 4126419

Structure parameters

• Formula: C44 H34 Br2 O4
• Calculated formula: C44 H34 Br2 O4
• 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: 6.644 ± 0.001 Å
• b: 11.864 ± 0.002 Å
• c: 11.9743 ± 0.0017 Å
• α: 88.957 ± 0.004°
• β: 76.194 ± 0.004°
• γ: 76.156 ± 0.004°
• Cell volume: 889.2 ± 0.2 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: 0.1512
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1773
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No