Title of article :
A joint theoretical and experimental structural study of 5-carboxyethyl-3-(2′-furfurylmethyl) tetrahydro-2H-1,3,5-thiadiazine-2-thione
Author/Authors :
Rolando Pérez، نويسنده , , Margarita Su?rez، نويسنده , , Estael Ochoa، نويسنده , , Hortensia Rodr??guez، نويسنده , , Nazario Mart??n، نويسنده , , Carlos Seoane، نويسنده , , Hector Novoa de Armas، نويسنده , , Norbert Blaton، نويسنده , , Oswald M. Peeters، نويسنده , , Camiel De Ranter، نويسنده ,
Abstract :
X-Ray analysis and semiempirical AM1 and ab initio HF/3-21G∗ and HF/6-31G∗ calculations reveal a favourable envelop conformation (A) for 3,5-disubstituted tetrahydro-2H-1,3,5-thiadiazines in which the N5 atom lies out of the main plane. NOE experiments show that this conformer (A) is also found in solution.
Keywords :
tetrahydro-2H-1 , 5-thiadiazines , X-ray analysis , Structural study , Theoretical calculations , 3
