Information card for entry 4028421

Structure parameters

• Chemical name: (2S,3S,4S,5S,6R)-4,5-bis(benzyloxy)-6-((benzyloxy)methyl) -2-borane-2-ethoxy-1,2-oxaphosphinan-3-ol
• Formula: C28 H36 B O6 P
• Calculated formula: C28 H36 B O6 P
• SMILES: [P@]1(O[C@@H]([C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O)COCc1ccccc1)(OCC)[BH3]
• Title of publication: Alternative Synthesis of P-Chiral Phosphonite-Borane Complexes: Application to the Synthesis of Phostone-Phostone Dimers
• Authors of publication: Angélique Ferry; Gaëlle Malik; Pascal Retailleau; Xavier Guinchard; David Crich
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6858 - 6867
• a: 10.0993 ± 0.0011 Å
• b: 9.4276 ± 0.0009 Å
• c: 14.6656 ± 0.0011 Å
• α: 90°
• β: 90.076 ± 0.006°
• γ: 90°
• Cell volume: 1396.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No