Information card for entry 4026989

Structure parameters

• Formula: C25 H32 N2 O2 Pd
• Calculated formula: C25 H32 N2 O2 Pd
• SMILES: [Pd]12(c3c(C4=[N]1[C@H](CN4C(C)C)C(C)(C)C)c1ccccc1cc3)OC(=CC(=[O]2)C)C
• Title of publication: Palladacyclic Imidazoline-Naphthalene Complexes: Synthesis and Catalytic Performance in Pd(II)-Catalyzed Enantioselective Reactions of Allylic Trichloroacetimidates
• Authors of publication: Jeffrey S. Cannon; James H. Frederich; Larry E. Overman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 1939 - 1951
• a: 12.1379 ± 0.0012 Å
• b: 7.2271 ± 0.0007 Å
• c: 13.099 ± 0.0013 Å
• α: 90°
• β: 96.2841 ± 0.0015°
• γ: 90°
• Cell volume: 1142.16 ± 0.19 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0206
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No