Information card for entry 7152183

Structure parameters

• Formula: C32 H37 B O3 P2
• Calculated formula: C32 H37 B O3 P2
• SMILES: [C@@H]1(O)C=C([C@@H](CC1)P(=O)(c1ccccc1)c1ccccc1)[P]([BH3])(c1ccccc1)c1ccccc1.CCO
• Title of publication: Chemoenzymatic synthesis of a mixed phosphine-phosphine oxide catalyst and its application to asymmetric allylation of aldehydes and hydrogenation of alkenes.
• Authors of publication: Boyd, Derek R.; Bell, Mark; Dunne, Katherine S.; Kelly, Brian; Stevenson, Paul J.; Malone, John F.; Allen, Christopher C. R.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 7
• Pages of publication: 1388 - 1395
• a: 9.31 ± 0.004 Å
• b: 12.038 ± 0.003 Å
• c: 27.103 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3037.5 ± 1.7 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: 0.1624
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1765
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No