首页> 美国卫生研究院文献>Acta Crystallographica Section E: Crystallographic Communications >(3Z)-111-Trifluoro-4-phenyl-4-(2-{(1Z)-444-trifluoro-3-oxo-1-phenyl­but-1-en-1-ylamino}­eth­yl)amino­but-3-en-2-one
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(3Z)-111-Trifluoro-4-phenyl-4-(2-{(1Z)-444-trifluoro-3-oxo-1-phenyl­but-1-en-1-ylamino}­eth­yl)amino­but-3-en-2-one

机译:(3Z)-111-三氟-4-苯基-4-(2-{((1Z)-444-三氟-3-氧代-1-苯基但是-1-en-1- yl amino} ethyl)amino but-3-en-2-one

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摘要

In the title compound, C22H18F6N2O2, the five atoms comprising each O=C—C=C—N fragment are almost coplanar (the r.m.s. deviation for the fitted atoms being 0.008 and 0.002 Å) and form a dihedral angle of 47.70 (12)°. The phenyl ring attached to each of the O=C—C=C—N fragments is twisted out of the respective plane with dihedral angles of 64.46 (11) and 61.82 (10)°, respectively. An almost orthogonal relationship for the phenyl rings is indicated by the dihedral angle between them of 78.19 (14)°. The conformation about each ethyl­ene bond is Z, which allows for the formation of intra­molecular N—H⋯O hydrogen bonds which close S(6) loops. The most prominent feature of the crystal packing are N—H⋯O hydrogen bonds that result in supra­molecular chains along the a axis. The F atoms of one –CF3 groups are disordered over three sets of sites with site-occupation factors of 0.318 (4), 0.360 (10) and 0.322 (9).
机译:在标题化合物C22H18F6N2O2中,每个O = CC = CN片段组成的五个原子几乎共面(拟合原子的均方根偏差为0.008和0.002Å),并形成了47.70(12)°的二面角。附着在每个O = CC = C-N片段上的苯环以各自的二面角分别为64.46°(11)和61.82°(10)°的方式扭曲出各自的平面。苯环之间几乎呈正交的关系由它们之间的二面角为78.19(14)°表示。关于每个亚乙基键的构象是Z,其允许形成闭合S(6)环的分子内NH 3 O氢键。晶体堆积的最显着特征是N-H = O氢键,可导致沿a轴的超分子链。一个–CF3基团的F原子在三组位点上无序排列,位点占据因子分别为0.318(4),0.360(10)和0.322(9)。

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