Crystal structure of the (1R,2S,5R) diastereomer of acoltremon, C18H27NO2, from synchrotron powder diffraction data and density functional theory calculations

Abstract

The crystal structure of the (1R,2S,5R) diastereomer of acoltremon [systematic name: (1R,2S,5R)-2-isopropyl-N-(4-meth­oxy­phen­yl)-5-methyl­cyclo­hexane-1-carboxamide], C₁₈H₂₇NO₂, has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional theory techniques. Acoltremon crystallizes in space group P2₁2₁2₁ and the crystal structure consists of corrugated layers lying parallel to the bc plane. N—H⋯O hydrogen bonds link the mol­ecules into chains propagating along the a-axis direction, with graph-set descriptor C¹₁(4).