The solid-state structure of the β-blocker metoprolol: a combined experimental and in silico investigation.

ABSTRACT: Metoprolol {systematic name: (RS)-1-isopropylamino-3-[4-(2-methoxyethyl)phenoxy]propan-2-ol}, C₁₅H₂₅NO₃, is a cardioselective β₁-adrenergic blocking agent that shares part of its molecular skeleton with a large number of other β-blockers. Results from its solid-state characterization by single-crystal and variable-temperature powder X-ray diffraction and differential scanning calorimetry are presented. Its molecular and crystal arrangements have been further investigated by molecular modelling, by a Cambridge Structural Database (CSD) survey and by Hirshfeld surface analysis. In the crystal, the side arm bearing the isopropyl group, which is common to other β-blockers, adopts an all-trans conformation, which is the most stable arrangement from mo

SUBMITTER: Rossi P 

PROVIDER: S-EPMC6363042 | biostudies-literature | 2019 Feb

REPOSITORIES: biostudies-literature