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 Kα) = 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.
Conformation; Molecular structure
Citation: Pilot Scholars Version (Modified MLA Style)
Ruggiero, Gerard; Valente, Edward J.; and Eggleston, Drake S., "Structure of (±)-6-Methyl-6,12-methano-6H,12H,13H-benzopyran[4,3-d][1,3]benzodioxocin-13-one" (1981). Chemistry Faculty Publications and Presentations. Paper 15.