Information card for entry 4023729

Structure parameters

• Formula: C18 H20 I O2 P
• Calculated formula: C18 H20 I O2 P
• SMILES: IC(=C(/P(=O)(c1ccccc1)c1ccccc1)CCC)/CO
• 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: 9.7478 ± 0.001 Å
• b: 9.9261 ± 0.0011 Å
• c: 19.295 ± 0.002 Å
• α: 90°
• β: 104.055 ± 0.002°
• γ: 90°
• Cell volume: 1811.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0623
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No