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1 Polish Journal of Chemistry

1 1998

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Crystal and molecular structure of 7-chloropropyl-8-aminotheophylline semibenzene solvate

Karczmarzyk Z., Pawłowski M.

Polish Journal of Chemistry

1998

Vol. 72, nr 4

793-798

The title compound, 8-amino-7-chloropropyl-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione semibenzene solvate, C10H14N5O2Clx1/2C6H6, crystallizes in the triclinic system, space group P1, with cell contants a=8.291(7), b=9.224(6), c=11.098(3)A, alpha=72.31(4), beta=78.39(4) and gamma-63.95(7) degree. Asymmetric unit of the unit cell contains a molecule of 7-chloropropyl-8-aminotheophylline and a half of the benzene molecule; the centre of the benzene ring lies in the center of symmetry. The fused rings of the purine system are planar and are inclined with respect to each other at an angle 0.8(1) degree. The chloroalkyl group in the 7 position of the theophylline has a gauche- gauche-trans conformation. The crystal structure is stabilized by a network of intermolecular hydrogen bonds. Moreover, theophylline skeletons and benzene rings show significant stacking.