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The molecular structure of itraconazole, C35H38Cl2N8O4, has been determined from single-crystal X-ray diffraction data. The two molecules in the asymmetric unit mainly differ in the conformation of the methoxyphenylpiperazine moiety. Apart from a 180° rotation of the triazole ring, the geometry of the dichlorophenylethyloxytriazole moiety is almost the same as the dichlorophenylethyloxyimidazole geometry in miconazole, econazole and ketoconazole.

Supporting information


Crystallographic Information File (CIF)
Contains datablocks X, Y


Structure factor file (CIF format)
Contains datablock R51211

CCDC reference: 127247

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