新磺酰脲类化合物的合成、结构及构效关系研究(I)——N-(2'-嘧啶基)-2-甲酸乙酯-苯磺酰脲的晶体及分子结构

Sytheses, Structure and SAR Study on New Sulfonylurea Compounds(Ⅰ)——Crystal and Molecular Structure of N-(2'-pyrimidinyl)-2-ethyl Carboxylate-benzene Sulfonyl urea

本文在合成标题化合物的基础上,测定了其晶体结构.晶体属单斜晶系,空间群为P2_1/a.晶胞参数a=0.7348(2)nm,b=2.1496(4)nm,c=0.9973(2)nm,β=90.19(2)°,V=1.576nm^3,Z=4.晶体结构由直接法解出,进行全矩阵最小二乘法修正,R=0.059.分子中的嘧啶磺酰脲、苯环及酯基三部分分别形成3个独立的平面共轭体系.S-N原子间形成d-pπ键并参加到第一个共轭体系中.分子中还存在着N与H原子间的分子内氢键.

Synthesis and crystal structure of title molecule was reported here.The crystal is monoclinic,belonging to space group P21/a with unit cell parameter a=0.7384(2)nm,b=2.1496(4)nm,c=0.9973(2)nm,β=90.12(2)°,V=1.576 nm3,Z=4,R=0.059 for 1421 reflections.Molecular structure was discussed.There are three different planes in molecule,in each of which a conjugated system was formed.The empty 3dxz orbital of atom S enters the formation of conjugated bond.The intra-molecule hydrogen bond between atom N and H was found.