Information card for entry 7151488

Structure parameters

• Common name: (h3-Allyl)[(aS)-2-[4,4-dimethyl-oxazol-2-yl]-2^[$B!G^[(B-diphenylphosphino- 1,1^[$B!G^[(B-binaphthyl]palladium(II) hexafluoroantimonate
• Formula: C37 H30 F6 N O P Pd Sb
• Calculated formula: C40 H35 F6 N O P Pd Sb
• SMILES: [Sb](F)(F)(F)(F)(F)[F-].[Pd]123([P](c4c(c5ccccc5cc4)c4c(ccc5ccccc45)C4OCC([N]1=4)(C)C)(c1ccccc1)c1ccccc1)[CH2]=[CH]2C3
• Title of publication: Highly enantioselective alkaloid synthesis via ene-type cyclizations catalyzed by cationic chiral palladium(ii) complexes of PN-ligands with an achiral oxazoline unitElectronic supplementary information (ESI) available: spectral data of substrates, cyclized products and PN-ligands and crystallographic data of Pd complexes. See http://www.rsc.org/suppdata/ob/b3/b305865b/
• Authors of publication: Hatano, Manabu; Mikami, Koichi
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 22
• Pages of publication: 3871
• a: 17.6824 ± 0.0003 Å
• b: 17.9641 ± 0.0004 Å
• c: 11.6546 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3702.07 ± 0.14 ų
• Cell temperature: 253 ± 2 K
• Ambient diffraction temperature: 253 ± 2 K
• Number of distinct elements: 8
• 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: 0.038
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0807
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No