Information card for entry 7123928

Structure parameters

• Formula: C22 H25 Br O6
• Calculated formula: C22 H25 Br O6
• Title of publication: Phosphine-Catalyzed Regiodivergent Annulations of γ-Substituted Allenoates with Conjugated Dienes
• Authors of publication: Gan, Zhenjie; Gong, Yanchuan; Chu, Yunpeng; Li, Erqing; Huang, You; duan, zheng
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 6.04519 ± 0.00013 Å
• b: 20.936 ± 0.0004 Å
• c: 18.0511 ± 0.0004 Å
• α: 90°
• β: 98.534 ± 0.002°
• γ: 90°
• Cell volume: 2259.29 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No