Information card for entry 1503262

Structure parameters

• Formula: C27 H36 Cl2 N O P Pd
• Calculated formula: C27.03 H36.07 Cl2 N O P Pd
• SMILES: c1(c(cc(cc1C)C)C)[P]1=C(c2ccccc2)C(C2=[N]([C@H](C(O2)(C)C)C(C)C)[Pd]1(Cl)Cl)(C)C
• Title of publication: Chiral phosphaalkene-oxazoline ligands for the palladium-catalyzed asymmetric allylic alkylation.
• Authors of publication: Dugal-Tessier, Julien; Dake, Gregory R.; Gates, Derek P.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 4667 - 4669
• a: 8.713 ± 0.0002 Å
• b: 16.661 ± 0.0004 Å
• c: 19.286 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2799.7 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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 all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No