首页> 外文期刊>Journal of chemical crystallography >Structural characterization of new compound from the ring-opening reaction of 3-(1H-1,2,4-triazol-1-yl)-1,5-benzothiazepine with phenylonitrile oxide
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Structural characterization of new compound from the ring-opening reaction of 3-(1H-1,2,4-triazol-1-yl)-1,5-benzothiazepine with phenylonitrile oxide

机译:3-(1H-1,2,4-三唑-1-基)-1,5-苯并硫氮杂pine与氧化苯腈的开环反应对新化合物的结构表征

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摘要

The crystal structure of the product (Z)-2-((Z)-((Z)-1,3-diphenyl-2-(1H-1, 2,4-triazol-1-yl)allylidene)amino) phenyl N-hydroxybenzimidothioate (4) was obtained by single crystal X-ray diffraction. The title compound, C _(30)H_(23)N_5OS (4), crystallizes in the triclinic space group, P-1, with unit cell parameters a = 8.3306(17) ?, b = 11.394(2) ?, c = 14.560(3) ?, α = 78.75(3)8, β = 89.96(3)8, γ = 70.56(3)8, Z = 2. In the crystal structure, adjacent molecules are linked by O-H N hydrogen bonds. H-bonds and p-p stacking are the main non-bonding interactions in the molecular structure and give support to molecular packing stability. In addition, the structure is supported by a weak intermolecular C-H Cg π-ring interaction. Detail of the synthesis, structures, and spectroscopic properties of the title compound is discussed.
机译:(Z)-2-((Z)-((Z)-1,3-diphenyl-2-(1H-1,2,4-3-三唑-1-基)亚烷基)氨基)苯基的产物的晶体结构通过单晶X射线衍射获得N-羟基苯甲亚氨基硫代酸酯(4)。标题化合物C _(30)H_(23)N_5OS(4)结晶在三斜晶空间群P-1中,其晶胞参数为a = 8.3306(17)?,b = 11.394(2)?,c = 14.560(3)δ,α= 78.75(3)8,β= 89.96(3)8,γ= 70.56(3)8,Z = 2。在晶体结构中,相邻的分子通过OH N氢键连接。 H键和p-p堆积是分子结构中的主要非键相互作用,为分子堆积稳定性提供了支持。另外,该结构由弱的分子间C-H Cgπ-环相互作用支持。讨论了标题化合物的合成,结构和光谱性质的详细信息。

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