Information card for entry 4034664

Structure parameters

• Formula: C32 H35 N7 O3 Pd S
• Calculated formula: C32 H35 N7 O3 Pd S
• SMILES: [Pd]12(c3cccc4nc(nc(N2Cc2[n]1cccc2)c34)c1cc(S(=O)(=O)NC(C)(C)C)cnc1)[n]1ccccc1.O1CCCC1
• Title of publication: Utilizing Native Directing Groups: Mechanistic Understanding of a Direct Arylation Leads to Formation of Tetracyclic Heterocycles via Tandem Intermolecular, Intramolecular C-H Activation.
• Authors of publication: Wisniewski, Steven R.; Savage, Scott A.; Romero, Evan O.; Eastgate, Martin D.; Tan, Yichen; Simmons, Eric M.; Plata, R. Erik; Sowa, Jr, John R; Blackmond, Donna G.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 7961 - 7970
• a: 19.2701 ± 0.0014 Å
• b: 8.2426 ± 0.0006 Å
• c: 20.874 ± 0.0016 Å
• α: 90°
• β: 115.56 ± 0.002°
• γ: 90°
• Cell volume: 2991.1 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1423
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No