Information card for entry 4023731

Structure parameters

• Formula: C16 H16 I O2 P
• Calculated formula: C16 H16 I O2 P
• SMILES: IC(=C\P(=O)(c1ccccc1)c1ccccc1)\[C@H](O)C
• 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: 9.5196 ± 0.001 Å
• b: 11.4005 ± 0.0012 Å
• c: 14.7887 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1605 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No