Information card for entry 4107855

Structure parameters

• Formula: C24 H36 B Cl6 N8 O4 P W
• Calculated formula: C24 H36 B Cl6 N8 O4 P W
• SMILES: [W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@@H](N2CCOCC2)[C@@H](O)CC(=O)[CH]3=1.ClC(Cl)Cl.ClC(Cl)Cl.[W]123([P](C)(C)C)([n]4n(ccc4)[BH](n4[n]1ccc4)n1[n]2ccc1)(N=O)[CH]1[C@H](N2CCOCC2)[C@H](O)CC(=O)[CH]3=1.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Stereoselective Umpolung Tandem Addition of Heteroatoms to Phenol
• Authors of publication: Michael A. Todd; Michal Sabat; William H. Myers; Timothy M. Smith; W. Dean Harman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6906 - 6907
• a: 19.315 ± 0.005 Å
• b: 10.897 ± 0.003 Å
• c: 18.924 ± 0.005 Å
• α: 90°
• β: 115.879 ± 0.005°
• γ: 90°
• Cell volume: 3583.6 ± 1.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 8
• 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: 0.0537
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No