Information card for entry 4030580

Structure parameters

• Chemical name: (R)-t-butyl(hydroxymethyl)phenylphosphine oxide
• Formula: C11 H17 O2 P
• Calculated formula: C11 H17 O2 P
• SMILES: [P@](=O)(CO)(C(C)(C)C)c1ccccc1
• Title of publication: Reduction of Functionalized Tertiary Phosphine Oxides with BH3.
• Authors of publication: Sowa, Sylwia; Stankevič, Marek; Szmigielska, Anna; Małuszyńska, Hanna; Kozioł, Anna E; Pietrusiewicz, K Michał
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1672 - 1688
• a: 6.195 ± 0.001 Å
• b: 9.737 ± 0.001 Å
• c: 19.016 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1147.1 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No