A joint theoretical and experimental structural study of 5-carboxyethyl-3-(2′-furfurylmethyl) tetrahydro-2H-1,3,5-thiadiazine-2-thione

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. © 2001 Elsevier Science Ltd. All rights reserved.

Año de publicación:

2001

Keywords:

• Tetrahydro-2H-1,3,5-thiadiazines
• X-ray analysis
• Structural study
• Theoretical calculations

Fuente:

google

scopus