Crystal and Molecular Structure of Synthetic Antidiabetic Compound: Derivatives of Tetrahydro Indoles-(1-N-ButyI-2,6,6'-Trimethyl-4-Oxo-4,5,6，7-Tetrahydro-3 Indole Acetic Acid) and Modeling Studies

摘要

The crystal and molecular structure of (1-n-butyl-2,6,6'-trimemyl-4-oxo - 4,5,6,7 - tetrahydro - 3 indole acetic acid) with desirable anti hyperglycemic properties is reported. The title compound crystallises in orthorhombic space group Pbca with z =8. The unit cell dimensions arc a=15.698(13)A, h=11.639(2)A, c= 18.506(3)A, V =3381.2(29)A~3, Dcal =1.145Mg/m~3. The cyclohexane ring adopts a sofa conformation. The structure is stabilized by C-H---O and O-H---O hydrogen bonds. Molecular modeling studies on this class of compounds and the classical antidiabetic agent tolbutamide reveal a structural basis for the similar biological activity exhibited by two totally structurally unrelated compounds.