Information card for entry 4517449

Structure parameters

• Formula: C21 H22 N4 O5 Pd S
• Calculated formula: C21 H22 N4 O5 Pd S
• SMILES: [Pd]1(N(S(=O)(=O)c2ccc(N(=O)=O)cc2)C(=O)C(C1)(C)C)([n]1ccccc1)[n]1ccccc1
• Title of publication: Palladium-Catalyzed Formal (4+2) Cycloaddition between Alkyl Amides and Dienes Initiated by the Activation of C(sp3)‒H Bonds
• Authors of publication: Cendón, Borja; Font, Marc; Mascareñas, José L.; Gul\?ías, Moisés
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 3425 - 3430
• a: 6.5642 ± 0.0009 Å
• b: 18.183 ± 0.003 Å
• c: 18.879 ± 0.003 Å
• α: 89.513 ± 0.007°
• β: 86.524 ± 0.006°
• γ: 85.366 ± 0.006°
• Cell volume: 2241.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No