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

被引：11

作者：

Pérez, R

Suárez, M

Ochoa, E

Rodríguez, H

Martín, N

Seoane, C

Novoa, H

Blaton, N

Peeters, OM

De Ranter, C

机构：

[1] Univ La Habana, Fac Quim, Lab Sintesis Organ, Ciudad Haba 10400, Cuba

[2] Univ Complutense Madrid, Fac Quim, Dept Quim Organ 1, E-28040 Madrid, Spain

[3] Katholieke Univ Leuven, Fac Farmaceut Wetenschappen, Lab Analyt Chem& Med Fysicochem, B-3000 Louvain, Belgium

[4] Ctr Quim Farmaceut, Havana, Cuba

来源：

TETRAHEDRON | 2001年 / 57卷 / 34期

关键词：

tetrahydro-2H-1,3,5-thiadiazines; X-ray analysis; theoretical calculations; structural study;

D O I：

10.1016/S0040-4020(01)00696-2

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

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. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：7361 / 7367

页数：7

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BERGERHOFF G, 1996, DIAMOND VISUAL CRYST

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