X-ray structure analysis of the cholesterol 25- and 20-hydroperoxides, the elusive primary sidechain autoxidation products of cholesterol.

ABSTRACT

The systematic X-ray structure analyses of the primary cholesterol sidechain autoxidation products cholesterol 25- and 20ß(S)-hydroperoxide are presented and compared to cholesterol and 25-hydroxycholesterol. Intermolecular interactions in crystal structures of the molecules are revealed through Hirshfeld surface analysis and fingerprint plots. The magnitude of energy frameworks is presented by combining efficient calculations of intermolecular interaction energies with novel graphical representation.