So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic.Fu, Zunyun; Li, Xutong; Wang, Zhaohui; Li, Zhaojun; Liu, Xiaohong; Wu, Xiaolong; Zhao, Jihui; Ding, Xiaoyu; Wan, Xiaozhe; Zhong, Feisheng; Wang, Dingyan; Luo, Xiaomin; Chen, Kaixian; Liu, Hong; Wang, Jiang; Jiang, Hualiang; Zheng, Mingyue researched the compound: Methanesulfonato(2-dicyclohexylphosphino-2′,6′-di-i-propoxy-1,1′-biphenyl)(2′-amino-1,1′-biphenyl-2-yl)palladium(II)( cas:1445085-77-7 ).COA of Formula: C43H56NO5PPdS.They published the article 《Optimizing chemical reaction conditions using deep learning: a case study for the Suzuki-Miyaura cross-coupling reaction》 about this compound( cas:1445085-77-7 ) in Organic Chemistry Frontiers. Keywords: aryl halide boron reagent Suzuki Miyaura cross coupling reaction. We’ll tell you more about this compound (cas:1445085-77-7).
A feasibility study of a deep learning model for exploring the optimal reaction conditions for given chem. reactions was reported. The model was trained to learn the relationships between the chem. contexts, reaction conditions and product yields based on high-quality existing exptl. data, and then extrapolate reasonably to unseen reactions by in silico exploration of accessible reaction space. This strategy was applied to the Suzuki-Miyaura cross-coupling reaction to find the best catalysts for given reactants and at the same time to discover the optimum combination of the reaction conditions. The trained model able to determine the productive catalysts as well as the most favorable catalyst loading and reaction temperature for both modeled reactions and external unseen reactions was demonstrated. This work aims to provide an insight into the feasibility of introducing a deep learning method in the optimization of chem. reaction conditions.
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem