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4-(5-氯-3-甲基-1-苯基-1H-吡唑-4-基)-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯

Ethyl 4-(5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

作者信息

Fun Hoong-Kun, Yeap Chin Sing, Sujith K V, Kalluraya B

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1229. doi: 10.1107/S1600536809016365.

Abstract

In the title compound, C(18)H(19)ClN(4)O(3), the dihydro-pyrimidin-one ring adopts a flattened boat conformation. The dihedral angle between the phenyl and pyrazole rings is 43.39 (6)°. An intra-molecular C-H⋯O contact generates an S(8) ring motif that stabilizes the mol-ecular conformation and precludes the carbonyl O atom of the ester group from forming inter-molecular inter-actions. Mol-ecules are linked into centrosymmetric dimers by pairs of N-H⋯O hydrogen bonds and the dimers are linked into infinite chains along [101] by N-H⋯N hydrogen bonds.

摘要

在标题化合物C(18)H(19)ClN(4)O(3)中,二氢嘧啶酮环呈扁平船式构象。苯基环和吡唑环之间的二面角为43.39 (6)°。分子内C—H⋯O接触形成一个S(8)环 motif,该 motif 稳定了分子构象,并阻止酯基的羰基O原子形成分子间相互作用。分子通过成对的N—H⋯O氢键连接成中心对称二聚体,并且这些二聚体通过N—H⋯N氢键沿[101]方向连接成无限链。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/db14/2969568/dce96e2eda44/e-65-o1229-fig1.jpg

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