Information card for entry 4131145

Structure parameters

• Common name: SY3-172
• Chemical name: hartwig110
• Formula: C29 H43 O3 P Pd
• Calculated formula: C29 H43 O3 P Pd
• SMILES: C1[CH]2=[CH](c3ccccc3)[Pd]12(OC(=O)C(C)(C)C)[P](c1ccccc1OC)(C(C)(C)C)C(C)(C)C
• Title of publication: Palladium-Catalyzed, Site-Selective Direct Allylation of Aryl C-H Bonds by Silver-Mediated C-H Activation: A Synthetic and Mechanistic Investigation.
• Authors of publication: Lee, Sarah Yunmi; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 46
• Pages of publication: 15278 - 15284
• a: 13.2722 ± 0.0009 Å
• b: 18.5465 ± 0.0013 Å
• c: 12.5552 ± 0.0009 Å
• α: 90°
• β: 112.916 ± 0.003°
• γ: 90°
• Cell volume: 2846.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No