新磺酰脲类化合物N-[2-(4-甲基)嘧啶基]-N''''-2-甲氧羰基苯磺酰脲的合成及其二聚体结构

合成并用X-射线晶体衍射法测定了标题化合物 (C14H14N4O5S, Mr = 350.35)的结构。晶体属正交晶系, 空间群为Pna21, 晶胞参数a = 13.242(4), b = 9.478(3), c = 24.889(8) ? V = 3123.7(17) 3, Z = 8, Dc = 1.490 g/cm3, m = 0.241 mm-1, F(000) = 1456。独立可观测点数为3268。最终偏离因子R = 0.0592, wR = 0.1217 (I > 2s(I) 2153), S = 1.122。X-射线衍射证实标题化合物分子晶体中存在2种构型, 分子中苯环所在的位置同嘧啶磺酰脲平面的取向相反。每种构型中嘧啶磺酰脲、苯环及甲氧羰基分别形成3个独立的平面共轭体系。除此之外, 经由O(1)N(6)和N(2)O(6)形成的分子间氢键以及苯环平面间的p-p 相互作用将2个分子结合在一起从而形成二聚结构。

Synthesis and Dimeric Crystal Structure of Sulfonylurea Compound N-[2-(4-Methyl)pyrimidinyl]-N''''-2-methoxycarbonyl-benzene Sulfonylurea

The synthesis and dimeric crystal structure of the title compound are reported in this paper. The crystal is of orthorhombic, space group Pna21 with a = 13.242(4), b = 9.478(3), c = 24.889(8) , V = 3123.7(17) 3, Z = 8, Dc = 1.490 g/cm3, m = 0.241 mm-1, F(000) = 1456, R = 0.0592, wR = 0.1217 (I > 2s(I) 2153) and S = 1.122 for 3268 reflections. The molecular structure was discussed. There are three different planes in the molecule, and each of them has a conjugated system. In the crystal there exist two different configurations, in which the intermolecular hydrogen bonds and p-p interactions result in the dimeric crystal structure.