Information card for entry 1568218

Structure parameters

• Formula: C19 H19 N3 O2 Pd
• Calculated formula: C19 H19 N3 O2 Pd
• SMILES: [Pd]12(n3c4c(N1C(=O)[C@H]1[C@@H]2CC1)cccc4ccc3)[n]1ccccc1.O.[Pd]12(n3c4c(N1C(=O)[C@@H]1[C@H]2CC1)cccc4ccc3)[n]1ccccc1.O
• Title of publication: Pd(ii)-catalyzed β- and γ-C-(sp³)-H dienylation with allenyl acetates.
• Authors of publication: Shukla, Rahul K.; Nair, Akshay M.; Volla, Chandra M. R.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 955 - 962
• a: 7.975 ± 0.0006 Å
• b: 16.4265 ± 0.001 Å
• c: 13.4165 ± 0.0007 Å
• α: 90°
• β: 103.052 ± 0.006°
• γ: 90°
• Cell volume: 1712.17 ± 0.19 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1102
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.1951
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No