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6-氨基-5-氰基-2,4-双(4-甲基苯基)-4H-吡喃-3-羧酸乙酯

Ethyl 6-amino-5-cyano-2,4-bis-(4-methyl-phen-yl)-4H-pyran-3-carboxyl-ate.

作者信息

Kannan M, Kumaravel Kandhasamy, Vasuki Gnanasambandam, Krishna R

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 11;66(Pt 10):o2536. doi: 10.1107/S1600536810035592.

DOI:10.1107/S1600536810035592
PMID:21587527
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2983318/
Abstract

In the title compound, C(23)H(22)N(2)O(3), the pyran ring adopts a twisted boat conformation. The tolyl rings and carboxyl-ate group are attached to the pyran ring with torsion angles of -77.1 (2), 59.5 (3) and 17.8 (3)°, respectively. The ethyl group is disordered over two orientations with a site-occupancy ratio of 0.508 (5):0.492 (5). In the crystal, mol-ecules are linked by N-H⋯N and N-H⋯O hydrogen bonds, generating a chain running the a axis. Weak C-H⋯O, C-H⋯N and C-H⋯π inter-actions are also observed.

摘要

在标题化合物C₂₃H₂₂N₂O₃中,吡喃环呈扭曲船式构象。甲苯基环和羧酸酯基团与吡喃环相连,扭转角分别为-77.1(2)°、59.5(3)°和17.8(3)°。乙基在两个取向间无序分布,占位比为0.508(5):0.492(5)。在晶体中,分子通过N-H⋯N和N-H⋯O氢键相连,形成沿a轴延伸的链。还观察到弱的C-H⋯O、C-H⋯N和C-H⋯π相互作用。

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本文引用的文献

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Efficient three-component one-pot synthesis of fully substituted pyridin-2(1H)-ones via tandem Knoevenagel condensation-ring-opening of cyclopropane-intramolecular cyclization.通过串联Knoevenagel缩合-环丙烷开环-分子内环化高效一锅法合成全取代吡啶-2(1H)-酮
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