Information card for entry 4134963

Structure parameters

• Formula: C25 H24 O3
• Calculated formula: C25 H24 O3
• Title of publication: Pd-Catalyzed Enantioselective Syntheses of Trisubstituted Allenes via Coupling of Propargylic Benzoates with Organoboronic Acids.
• Authors of publication: Wang, Huanan; Luo, Hongwen; Zhang, Zhan-Ming; Zheng, Wei-Feng; Yin, Yu; Qian, Hui; Zhang, Junliang; Ma, Shengming
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 21
• Pages of publication: 9763 - 9771
• a: 8.9325 ± 0.0002 Å
• b: 10.847 ± 0.0003 Å
• c: 10.2984 ± 0.0003 Å
• α: 90°
• β: 96.103 ± 0.001°
• γ: 90°
• Cell volume: 992.17 ± 0.05 ų
• Cell temperature: 152 ± 2 K
• Ambient diffraction temperature: 152 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0324
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No