Title of article :
X-Ray and theoretical structural study of novel 5,6,7,8-tetrahydrobenzo-4H-pyrans
Author/Authors :
Margarita Su?rez، نويسنده , , Esperanza Salfr?n، نويسنده , , Yamila Verdecia، نويسنده , , Estael Ochoa، نويسنده , , Livan Alba، نويسنده , , Nazario Mart??n، نويسنده , , Roberto Mart??nez، نويسنده , , Margarita Quinteiro، نويسنده , , Carlos Seoane، نويسنده , , Hector Novoa de Armas، نويسنده , , Norbert Blaton، نويسنده , , Oswald M. Peeters، نويسنده , , Camiel De Ranter، نويسنده ,
Abstract :
The X-ray crystal structure of three substituted tetrahydrobenzo-4H-pyrans () is presented and the experimental findings compared with the theoretical values calculated at the semiempirical (AM1, PM3) and ab initio (HF/6-31G∗) levels. A good agreement between both experimental and theoretical data is found showing a flattened boat conformation for the 4H-pyran ring and a pseudo-axial orientation of the aryl ring on the C4 position. The geometrical features of these systems () reveal that they present the structural requirements to act as calcium antagonists.
