Publication Date

1981

Abstract

A derivative of warfarin, racemic C19H14O4, Mr = 306·32, monoclinic, Cc, a = 9·594 (2), b = 20·437 (4), c = 7·793 (2) Å, β = 109·94 (3)°, V = l436·4 (11) Å3, Z = 4, Dx = 1·416 g cm-3, λ(Cu) = 1·5418 Å, μ = 7·742 cm-1, F(000) = 640, T = 293 K, final R = 0·053 for 1224 observations. The title molecule, formed by spontaneous dehydration of 2'-hydroxywarfarin, is a cyclic ketal in which the side-chain phenyl is disposed pseudoaxially and is linked through a 2'-oxygen to the ketal carbon in a fixed cis 1,3-diaxial configuration. Two dihydropyran rings are formed; one fused with the benzopyran ring adopts an e,ƒ-diplanar conformation, the other is a chroman and is in a similar conformation.

Subjects

Conformation; Molecular structure

Publication Information

Copyright 1981 International Union of Crystallography. The original published version of this article may be found at http://dx.doi.org/10.1107/S010827018900079X.

DOI

10.1107/S010827018900079X

Document Type

Journal Article

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