Information card for entry 4025594

Structure parameters

• Chemical name: (1R,5R)-1,5-diphenylpentane-1,5-diol
• Formula: C17 H20 O2
• Calculated formula: C17 H20 O2
• SMILES: O[C@H](CCC[C@@H](O)c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Synthesis of Enantiomerically Pure α-Substituted Allylboronic Esters and Their Addition to Aldehydes
• Authors of publication: Enrique Fernández; Jörg Pietruszka; Wolfgang Frey
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5580 - 5589
• a: 11.1451 ± 0.0011 Å
• b: 11.2829 ± 0.001 Å
• c: 11.9726 ± 0.0016 Å
• α: 85.201 ± 0.011°
• β: 76.936 ± 0.011°
• γ: 90 ± 0.012°
• Cell volume: 1461.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2343
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.2119
• Weighted residual factors for all reflections included in the refinement: 0.2872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No