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4-[3,5-双-(三氟甲基)苯基]-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯

Ethyl 4-[3,5-bis-(trifluoro-meth-yl)phen-yl]-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

作者信息

Fun Hoong-Kun, Quah Ching Kheng, Babu M, Kalluraya B

出版信息

Acta Crystallogr Sect E Struct Rep Online. 2009 May 29;65(Pt 6):o1404-5. doi: 10.1107/S1600536809019035.

DOI:10.1107/S1600536809019035
PMID:21583249
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC2969686/
Abstract

In the title compound, C(16)H(14)F(6)N(2)O(3), the dihydro-pyrimid-in-one ring adopts an envelope conformation. In the crystal, mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds into a ribbon-like structure along the b axis. In the ribbon, a pair of bifurcated acceptor N-H⋯O and C-H⋯O bonds generate an R(2) (1)(6) ring motif. Adjacent ribbons are linked via C-H⋯F hydrogen bonds.

摘要

在标题化合物C₁₆H₁₄F₆N₂O₃中,二氢嘧啶酮环呈信封式构象。在晶体中,分子通过N—H⋯O和C—H⋯O氢键沿b轴连接成带状结构。在该带中,一对分叉的受体N—H⋯O和C—H⋯O键形成一个R₂²⁽⁶⁾环 motif。相邻的带通过C—H⋯F氢键相连。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/f217f909537b/e-65-o1404-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/9ad978b5a424/e-65-o1404-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/d87a6242f358/e-65-o1404-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/f217f909537b/e-65-o1404-fig3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/9ad978b5a424/e-65-o1404-fig1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/d87a6242f358/e-65-o1404-fig2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/b7e7/2969686/f217f909537b/e-65-o1404-fig3.jpg

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本文引用的文献

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Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.4-(2,4-二氟苯基)-6-甲基-2-氧代-1,2,3,4-四氢嘧啶-5-羧酸乙酯
Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1188-9. doi: 10.1107/S1600536809015918.
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Structure validation in chemical crystallography.化学晶体学中的结构验证
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