文摘
x射线晶体研究系统性杀菌剂²4 (-Chlorophenoxy)——一个±-(1,1 -二甲基乙基)的h - 1, 2, 4-Triazole-1-Ethanol
作者(年代):Jyotsna Sengar最近部分已经观察到有些杀菌剂失去他们的效果和抗药性。类似的化合物可以被设计为替代品,如果他们的结构是已知的。一个理性的方法来测试这些杀菌剂是知道这些化合物的三维结构和大分子受体网站及其分子复杂的这些化合物的结构可以通过x射线衍射方法,他们总会以晶体的形式类似于其结构的解决方案。β-4的晶体和分子结构(-chlorophenoxy) -α(1,1 dimethylethyl)的h - 1, 2, 4-triazole-1-ethanol这些晶体的成分的红外光谱证实了通过比较这两个组件。晶胞参数= 8.130 (2)b = 16.790 (2) c = 21。990 a。确定了空间群P21 / n。计算测量密度是1.3215克/立方厘米,密度是1。3102克/立方厘米。碳氢键的平均债券距离和h类型都是0。 96(2)Å and 0. 90(1)Å respectively. The bond lengths and angles in the benzene rings show regular features in both the molecules. The C(4)-Cl(1) and Cl(2)-C(18) distances are 1.748(1)Å and 1.747(2)Å comparable to other structures although similar structures are not available for comparison. These distances are short and shortening may be due to delocalization of electrons from the benzene rings. The whole molecules appeared to be twisted and folded and reason may be due to stacking constraints. The bond distances around C(7)and C(21) are as usual shorter than single bond values. They may also appear to bear a partial double bond character. The C(7)-O(1) and C(21)- O(3) distances are 1.4028(1)Å and1.4114(2)Å respectively. These distances do not change significantly in similar structures,despite variable intermolecular interactions through them. The bond distances in the five member rings are comparable to corresponding distances inheterocyclic rings1. 339(Å).
