Information card for entry 4025593

Structure parameters

• Common name: (3S,4S,4'R,5'R)-4-[4',5'-Bis(methoxydiphenylmethyl)-1',3',2'-dioxaborolan-2'-yl]-2-methylhex-5-en-3-ol
• Formula: C37 H41 B O5
• Calculated formula: C37 H41 B O5
• SMILES: O1[C@H]([C@@H](OB1[C@@H](C=C)[C@H](O)C(C)C)C(OC)(c1ccccc1)c1ccccc1)C(OC)(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: 9.958 ± 0.002 Å
• b: 17.593 ± 0.004 Å
• c: 18.858 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3303.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0824
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No