Crystal structure of benzocyclobutene-1,2-dione
- 1 January 1970
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society B: Physical Organic
- p. 916-920
- https://doi.org/10.1039/j29700000916
Abstract
Crystals of benzocyclobutene-1,2-dione (C8H4O2) are orthorhombic, a= 7·938, b= 10·741, c= 7·135 Å, Z= 4, space group Pbc21. The structure was determined, with visually estimated Weissenberg data (Cu-Kα radiation), from a three-dimensional sharpened Patterson function, and full-matrix least-squares refinement reduced R to 0·080 for 432 observed reflexions. A concurrent application of direct methods to the centrosymmetric [001] projection yielded an identical solution. The two rings are planar, but the molecule as a whole is very slightly bowed. There are significant angular distortions in the benzene ring owing to the strain introduced by fusion to a four-membered ring. The packing arrangement is totally determined by van der Waals interactions.Keywords
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