Crystal structure and Hirshfeld surface analysis of [( R , S )-2,8-bis(trifluoromethyl)quinolin-4-yl](piperidin-2-yl)methanol methanol monosolvate

The title compound, C 17 H 16 F 6 N 2 O·CH 3 OH, is composed of a quinolinyl group and a piperidinyl group connected via a hydroxymethine (–CHOH) functionality. The compound, which is monosolvated by methanol, was crystallized via slow evaporation of a methanol solution, yielding colorless prism-like crystals. The hydroxymethine center of the compound is in the absolute R configuration, whereas the chiral center of the piperidinyl ring is in the S configuration. The conformation of the piperidinyl ring is a chair. The supramolecular architecture of the crystal is sustained by a set of hydrogen bonds: O—H...O, N—H...O and C—H...F. The intermolecular forces are further analyzed and confirmed by a Hirshfeld surface analysis. DFT structural data computed with the ORCA quantum chemistry program package using the B3LYP/def2-TZVPP basis set compare quite well with the experimental X-ray crystal structural data.