Conformational studies of small ring derivatives by x-ray crystallography—I: The crystal structure of p-nitrostyrene oxide |
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Authors: | DJ Williams P Crotti B Macchia F Macchia |
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Institution: | Chemical Crystallography Laboratory, Imperial College, London SW7 2AY, England;Institutes of Organic Chemistry and Pharmaceutical Chemistry, University of Pisa, 56100 Pisa, Italy |
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Abstract: | The crystal structure of p-nitrostyrene oxide has been determined at room temperature from three-dimensional X-ray diffractometer data, and refined by full-matrix least-squares to a final R = 0·045. The crystals are monoclinic, space group P21/c with unit-cell dimensions a = 7·8244(2), b = 7·1277(2), c = 14·2059(4) Å, β = 104·193(3)°. The value of the dihedral angle formed by the phenyl ring and the oxirane ring (80·2°) can be rationalised on the basis of pseudoconjugation between the two rings, and of non-bonding interactions of one of the ortho-hydrogens of the phenyl ring with the hydrogens of the oxirane ring. The oxirane ring contains a short CC bond of length 1·448(4) Å. |
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