Information card for entry 4112417

Structure parameters

• Formula: C25 H36 Cl5 F3 N2 O Pd
• Calculated formula: C25 H36 Cl5 F3 N2 O Pd
• SMILES: [Pd]1(Cl)(O[C@@H](c2ccccc2)C(F)(F)F)[N]23CCCC[C@H]2[C@@H]2C[N]41CCCC[C@@H]4[C@H](C3)C2.ClCCl.ClCCl
• Title of publication: An Experimentally Derived Model for Stereoselectivity in the Aerobic Oxidative Kinetic Resolution of Secondary Alcohols by (Sparteine)PdCl2
• Authors of publication: Raissa M. Trend; Brian M. Stoltz
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4482 - 4483
• a: 14.8633 ± 0.0003 Å
• b: 13.4427 ± 0.0003 Å
• c: 15.0189 ± 0.0003 Å
• α: 90°
• β: 98.541 ± 0.001°
• γ: 90°
• Cell volume: 2967.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No