Information card for entry 1517534

Structure parameters

• Common name: TA523c
• Formula: C22 H34 N4 O4 Pd S
• Calculated formula: C22 H34 N4 O4 Pd S
• SMILES: [Pd]1(CC([C@@H](C(=O)OC)N1S(=O)(=O)c1ccccn1)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C
• Title of publication: Experimental and computational studies on the mechanism of the Pd-catalyzed C(sp3)‒H γ-arylation of amino acid derivatives assisted by the 2-pyridylsulfonyl group
• Authors of publication: Poveda, Ana; Alonso, Inés; Fernández-Ibáñez, M. Ángeles
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 3873
• a: 9.374 ± 0.0003 Å
• b: 14.5468 ± 0.0004 Å
• c: 19.7294 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2690.33 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0201
• Residual factor for significantly intense reflections: 0.018
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Duplicate of: 1516469
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No