Information card for entry 4108781

Structure parameters

• Formula: C45 H49 Cl N O5 P Pd
• Calculated formula: C45 H49 Cl N O5 P Pd
• SMILES: [Pd]12(Cl)([P]3(Oc4c(c5c(O3)ccc3c5cccc3)c3c(cc4)cccc3)N([C@@H](C)c3c(OC)cccc3)[C@@H](C)c3ccccc3OC)[CH2]=[CH]2C1.O(CC)CC
• Title of publication: Palladium-Catalyzed Asymmetric Decarboxylative Lactamization of γ-Methylidene-δ-valerolactones with Isocyanates: Conversion of Racemic Lactones to Enantioenriched Lactams
• Authors of publication: Ryo Shintani; Soyoung Park; Fumitaka Shirozu; Masataka Murakami; Tamio Hayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 16174 - 16175
• a: 8.0654 ± 0.0016 Å
• b: 20.143 ± 0.003 Å
• c: 24.741 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4019.5 ± 1.2 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No