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 ,
Issue Information
هفته نامه با شماره پیاپی سال 2002
Pages
8
From page
953
To page
960
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.
Keywords
Theoretical calculations , X-ray data , tetrahydrobenzo-4H-pyrans
Journal title
Tetrahedron
Serial Year
2002
Journal title
Tetrahedron
Record number
1082766
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