Information card for entry 7244528

Structure parameters

• Chemical name: Palladacycle
• Formula: C43 H41 Cl N5 O3 P Pd
• Calculated formula: C43 H41 Cl N5 O3 P Pd
• SMILES: [Pd]1(=C2N(c3nc4c(nc13)cccc4)C=CN2CC(=O)Nc1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)Cl.O=C(C)C.CC(=O)C
• Title of publication: Synthesis of dihydroisoquinolinone-4-methylboronic esters via domino Heck/borylation using a structurally characterized palladacycle as a catalyst
• Authors of publication: Morla, Jhansi Rani; Nareddula, Dastagiri Reddy
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 6762 - 6771
• a: 9.5617 ± 0.0004 Å
• b: 39.729 ± 0.0015 Å
• c: 10.2744 ± 0.0004 Å
• α: 90°
• β: 92.477 ± 0.003°
• γ: 90°
• Cell volume: 3899.4 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1401
• Residual factor for significantly intense reflections: 0.1159
• Weighted residual factors for significantly intense reflections: 0.2262
• Weighted residual factors for all reflections included in the refinement: 0.2373
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No