Crystal and molecular structure of 3-3′ biisoxazole

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Abstract
The crystal structure of 3-3′ biisoxazole has been determined from x-ray diffraction data. The crystals are monoclinic with space group P21/c. There are four molecules in the cell, which has the dimensions: a = 11.11 ± 0.02 Å, b = 4.66 ± 0.01 Å, c = 13.73 ± 0.02 Å, β = 119° 12′ ± 20′. The structure was solved by trial, and the positional parameters found by two-dimensional Fourier projections. The parameters were adjusted by least-squares method and checked by the Fourier difference method. The final R index for the observed 292 reflections was 0.11. The molecule has trans configuration and is planar. The shortness of some C–C single bonds would suggest conjugation in the molecule.

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