Crystal and Molecular Structure of cis-(+)-3-Acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide

抄録

cis-(+)-3-Acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide was synthesized and the crystal structure was determined at room temperature. The compound crystallizes in an orthorhombic system with space group P2₁2₁2₁ and Z = 4. The unit cell dimensions are a = 9.271(1)Å, b = 11.838(1)Å, c = 15.836(2)Å, and V = 1738.0(3)ų. The final R value is 0.042 for 1733 observed reflections. The seven-membered ring is distorted, showing a twist boat conformation. The molecular packing is stabilized by hydrogen bonding. The amide group forms strong hydrogen bonds with the symmetrically related neighboring molecules in the crystal. The molecules are linked into an infinite chain through hydrogen bonds.