Information card for entry 4517450

Structure parameters

• Formula: C25 H25 Cl2 N3 O Pd
• Calculated formula: C25 H25 Cl2 N3 O Pd
• SMILES: [Pd]12([n]3c4c(ccc3C)cccc4)N(c3c4[n]1cccc4ccc3)C(=O)C(C2)(C)C.ClCCl
• 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: 9.0308 ± 0.0005 Å
• b: 11.8072 ± 0.0006 Å
• c: 11.9867 ± 0.0006 Å
• α: 97.855 ± 0.016°
• β: 105.716 ± 0.017°
• γ: 105.33 ± 0.016°
• Cell volume: 1156.3 ± 0.2 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: 0.0326
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No