Information card for entry 1507319

Structure parameters

• Formula: C45 H54 N O3 P Pd
• Calculated formula: C45 H33 N O3 P Pd
• SMILES: [Pd]1([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OC(=O)[C@@]2([N]1=C([C@@H]([C@H]2C(=O)/C=C/c1ccccc1)c1ccccc1)c1ccccc1)C)c1ccccc1.[Pd]1([P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)(OC(=O)[C@]2([N]1=C([C@H]([C@@H]2C(=O)/C=C/c1ccccc1)c1ccccc1)c1ccccc1)C)c1ccccc1
• Title of publication: Palladium-catalyzed alpha-arylation of azlactones to form quaternary amino acid derivatives.
• Authors of publication: Liu, Xiaoxiang; Hartwig, John F.
• Journal of publication: Organic letters
• Year of publication: 2003
• Journal volume: 5
• Journal issue: 11
• Pages of publication: 1915 - 1918
• a: 13.565 ± 0.003 Å
• b: 18.125 ± 0.004 Å
• c: 16.762 ± 0.003 Å
• α: 90°
• β: 96.03 ± 0.03°
• γ: 90°
• Cell volume: 4098.4 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.139
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No