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The 1-ethyl-2, 6-dimethyl-4(1  H )-pyridinone, trihydrate C 9 H 13 NO · 3H 2 O (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.

zeitschrift für kristallographie - crystalline materials

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