1,5-苯并硫氮杂-α-苯基-β-内酰胺的合成及晶体结构

Synthesis and Crystal Structure of β-Lactam Derivative with Phenyl Substituent of 1, 5-benzothiazepine

1，5-苯并硫氮杂与苯乙酰氯反应生成1，5-苯并硫氮杂-α-苯基-β-内酰胺（Ⅱ）。X-射线单晶衍射测定结果表明，该化合物分子式为C29H22CINOS，M=467.5，晶体属单斜晶系，P21／c空间群，a＝12．864（3），b=9．511（2），c=19．489（4）A，β=92.41（3）°，V=2382（1）A3，Dc=1．305g／cm3，Z=4，F（000）=976，μ=0．2636mm－1，R=0．068，Rw=0.068。该反应具有立体专一性，四员环上的2个苯基位于同一侧为顺式。产物分子中的七员环为类椅式构象。

The title compound(Ⅱ) has been synthesized by the reaction of 1, 5-benzothiazepine(Ⅰ)with phenylacetyl chloride. Its structure was determined by single crystal X-ray diffraction.Crystallographic data: C,29H22CINOS, Mr= 467. 5, monoclinic space group P21/c, a= 12. 864(3) A, b=9.511(2), c=19. 489(4), β=92. 41(3)°, V=2382(1) A3, Dr=1. 305 g/cm3, Z=4, F(000) =976, μ=0. 2636 mm-1, R=0. 068, Rw=0. 068. The cycloaddition reaction is astereospecific one. The two phenyl substituents on the four-membered ring adopt cis configuration. In this reaction, the conformation of the seven-membered ring changes from boat-like in(Ⅰ) to chair-like in(Ⅱ).