Crystal and Molecular Structure of Clonidine Hydrochloride, 2-(2,6-Dichlorophenylamino)-2-imidazoline Hydrochloride.

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Abstract
The crystal structure of clonidine hydrochloride, an effective hypotensive drug and probable .alpha.-adrenergic agonist, was determined by X-ray diffraction methods using 3209 observed reflections collected on a counter diffractometer. The crystals are monoclinic, space group C2/c with unit cell dimensions a = 17.957(2) .ANG., b = 11.950(1) .ANG., c = 13.664(1) .ANG. and .beta. = 128.64(1).degree.. The structure was refined to a conventional R-factor of 0.040, the SD for bond lengths and angles involving non-hydrogen atoms were 0.002 .ANG. and 0.1.degree., respectively. The planes of the phenyl ring and the imidazoline ring form an angle of 75.degree.; the structure of the molecule may thus to a certain extent be compared to that of phenylethylamines. Bond orders and charge distribution based on CNDO [Complete Neglect of Differential Overlap] calculations arediscussed, as is the hydrogen bonding in the crystal.

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