Structure of 6-acetoxycoumarin: topochemical photodimerization and analysis of acetoxyacetoxy interactions in the solid state

Murthy, G. S. ; Ramamurthy, V. ; Venkatesan, K. (1988) Structure of 6-acetoxycoumarin: topochemical photodimerization and analysis of acetoxyacetoxy interactions in the solid state Acta Crystallographica Section C, 44 (2). pp. 307-311. ISSN 0108-2701

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Official URL: http://scripts.iucr.org/cgi-bin/paper?S01082701870...

Related URL: http://dx.doi.org/10.1107/S0108270187006905

Abstract

C11H8O4, Mr=204.2, monoclinic, P21/n, a=3.900 (1), b=37.530 (6), c=6.460 (1) Å, β=103.7 (1)°, V=918.5 (5) Å3, Z=4, Dm=1.443, Dx=1.476 Mg m-3, Cu Kα, λ=1.5418 Å, μ = 0.86 mm-1, F(000)=424, T=293 K, R=0.075 for 1019 significant reflections. Molecules pack in β-type stacking mode which is characterized by the close packing of parallel and nearly planar reactive double bonds with a separation of 3.900 Å along the α axis.The syn head-head dimer obtained is the direct consequence of this packing arrangement. Molecular packing is stabilized by intermolecular C-H†O hydrogen bonding. Analysis of acetoxy ···acetoxy interactions in the acetoxy compounds retrieved from the Cambridge Structural Database reveal that the majority of them are anti-dipolar.

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