Crystal and molecular structure of trans-(±)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide by P. Kumaradhas, N. Kalyanam, and K. A. Nirmala

Crystal Research and Technology

Cryst. Res. Technol. 41, 932 (2006) - Abstract -

Crystal and molecular structure of trans-(±)-3-acetoxy-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepine-1-oxide

P. Kumaradhas, N. Kalyanam*, and K. A. Nirmala**

Department of Physics, Periyar University, Salem-636 011, India
*SPIC Pharmaceuticals Division, R&D Centre, Maraimalai Nagar-603 209, India
**Department of Physics, Bangalore University-560 056, India

Keywords	diltiazem, 1,5-benzothiazephine, hydrogen bonding
PACS	61.66.Hq
DOI	10.1002/crat.200510698

The title compound is a structurally related isomer of diltiazem, a well known drug. This compound (C₁₈H₁₇NO₅S) crystallizes in the space group P2₁/n with a = 13.803(4), b = 7.704(3), c = 16.093(3) Å, β = 105.37(2)º, Z = 4, V = 1650.1(9) Å³. The least-squares refinement gave residual index R = 0.067 for 2831 observed reflections. The distorted seven-membered ring in the molecule shows twist-boat conformation. Hydrogen bonds in which the amide group at one molecule and a carbonyl group in the adjacent molecule are involved to form centrosymmetric dimers in the crystal.

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