Information card for entry 4028766

Structure parameters

• Chemical name: (3S,4'R,5'R)-'N,N-dimethyl-3-[4',5'-bis(methoxydiphenylmethyl)- 1',3',2'-dioxaborolan-2'-yl]-5-methyl-hex-4-en amide
• Formula: C39 H44 B N O5
• Calculated formula: C39 H44 B N O5
• SMILES: O1[C@H]([C@@H](OB1[C@@H](CC(=O)N(C)C)C=C(C)C)C(OC)(c1ccccc1)c1ccccc1)C(OC)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Highly-Substituted Enantiomerically Pure Allylboronic Esters and Investigation of Their Stereoselective Addition to Aldehydes
• Authors of publication: Roza Vahabi; Wolfgang Frey; Jörg Pietruszka
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11549 - 11559
• a: 10.46 ± 0.0008 Å
• b: 16.7619 ± 0.0015 Å
• c: 19.5379 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3425.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0562
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0823
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No