Information card for entry 4023730

Structure parameters

• Formula: C21 H17 I2 O P
• Calculated formula: C21 H17 I2 O P
• SMILES: I\C(=C(P(=O)(c1ccccc1)c1ccccc1)/c1ccccc1)CI
• Title of publication: Neighboring Group Participation of Phosphine Oxide Functionality in the Highly Regio- and Stereoselective Iodohydroxylation of 1,2-Allenylic Diphenyl Phosphine Oxides
• Authors of publication: Hao Guo; Rong Qian; Yinlong Guo; Shengming Ma
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 7934 - 7938
• a: 19.0535 ± 0.0016 Å
• b: 9.9527 ± 0.0008 Å
• c: 10.6887 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2026.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0571
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No