Information card for entry 4515767

Structure parameters

• Formula: C22 H22 N2 O3 Pd
• Calculated formula: C22 H22 N2 O3 Pd
• SMILES: [Pd]12([NH]=C(c3c(O1)cccc3)C)Oc1c(C(=[NH]2)C)cccc1.Oc1ccccc1
• Title of publication: Mechanistic Insights on Orthogonal Selectivity in Heterocycle Synthesis
• Authors of publication: Maji, Arun; Reddi, Yernaidu; Sunoj, Raghavan B.; Maiti, Debabrata
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 10111
• a: 6.7169 ± 0.0005 Å
• b: 11.3747 ± 0.0007 Å
• c: 13.8249 ± 0.001 Å
• α: 67.899 ± 0.007°
• β: 87.885 ± 0.006°
• γ: 79.889 ± 0.006°
• Cell volume: 962.96 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No