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

Authors
Perez, R Suarez, M Ochoa, E Rodriguez, H Martin, N Seoane, C Novoa, H Blaton, N Peeters, OM De Ranter, C
Citation
R. Perez et al., A joint theoretical and experimental structural study of 5-carboxyethyl-3-(2 '-furfurylmethyl) tetrahydro-2H-1,3,5-thiadiazine-2-thione, TETRAHEDRON, 57(34), 2001, pp. 7361-7367
Citations number
19
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
TETRAHEDRON
ISSN journal
00404020 → ACNP
Volume
57
Issue
34
Year of publication
2001
Pages
7361 - 7367
Database
ISI
SICI code
0040-4020(20010820)57:34<7361:AJTAES>2.0.ZU;2-2
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-disubstit uted 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 s olution. (C) 2001 Elsevier Science Ltd. All rights reserved.