Synthesis and crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate

Abstract

The crystal structure of bis-cis-(+)-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-3-yl-oxalate was determined as being orthorhombic, space group P212121, with lattice parameters a = 9.654(6)A, b = 13.256(1)A, c = 25.841(3)A, Z = 4, V = 3307.1(6)A3 and Dcalc = 1.355 Mg m-3. The compound crystallizes with one disordered water molecule. The carbonyl groups in the oxalate bridge are trans oriented, as indicated by the torsion angle [O(20)=C(19)-C(19′)=O(20′)] -151.5(3)°. Both 1,5-benzothiazepine rings in the molecule adopt a similar type of twist boat conformation.