Information card for entry 7237090

Structure parameters

• Formula: C19 H16 Br O3 P
• Calculated formula: C19 H16 Br O3 P
• Title of publication: Ph3P-mediated highly selective C(α)‒P coupling of quinone monoacetals with R2P(O)H: convenient and practical synthesis of ortho-phosphinyl phenols
• Authors of publication: Shen, Ruwei; Zhang, Ming; Xiao, Jing; Dong, Chao; Han, Li-Biao
• Journal of publication: Green Chemistry
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 22
• Pages of publication: 5111
• a: 14.87 ± 0.003 Å
• b: 8.115 ± 0.0018 Å
• c: 15.295 ± 0.004 Å
• α: 90°
• β: 106.026 ± 0.003°
• γ: 90°
• Cell volume: 1773.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0395
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No