Crystal structure of 1-ethyl-2,6-dimethyl-4(1 H)-pyridinone, trihydrate: a potential nonlinear optical crystalline organic material transparent till the near ultraviolet range

Abstract

Abstract The 1-ethyl-2, 6-dimethyl-4(1 H)-pyridinone, trihydrate C9H13NO · 3H2O (EDMP) is a potential nonlinear optical crystalline material for second harmonic generation till the near ultraviolet region, crystallizing in the monoclinic space group Cc with Z = 4 and the unit cell parameters a = 8.382(1) Å, b = 19.275(2) Å, c = 7.220(3) Å, β = 104.56(2)°. The crystal structure was solved by direct methods and refined by least squares to R = 0.026 using 862 non equivalent reflections. EDMP molecules lying in planes parallel to (001) are linked through O–H---O and C–H---O bonds with the water molecule network. Layers are built from adjacent five and seven-membered rings of the water molecules and EDMP oxygen atoms forming a semiclathrate structure.