Title: X-Ray and theoretical structural study of novel 5,6,7,8-tetrahydrobenzo-4H-pyrans
Authors: Suarez, M ×
Salfran, E
Verdecia, Y
Ochoa, E
Alba, L
Martin, N
Martinez, R
Quinteiro, M
Seoane, C
Novoa de Armas, Hector
Blaton, Norbert
Peeters, OM
De Ranter, Camiel #
Issue Date: Jan-2002
Publisher: Pergamon-elsevier science ltd
Series Title: Tetrahedron vol:58 issue:5 pages:953-960
Abstract: The X-ray crystal structure of three substituted tetrahydrobenzo-4H-pyrans (6a-c) 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 (6a-c) reveal that they present the structural requirements to act as calcium antagonists. (C) 2002 Published by Elsevier Science Ltd.
ISSN: 0040-4020
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Biocrystallography
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