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The crystal structure of N-methyl acetamide (NMA) is predicted on the basis of van der Waals and hydrogen bond-energy packing calculation, in good agreement with the results of x-ray crystal analysis. The solid-phase transition, which was experimentally observed, has been explained in connection with the presence of a second energy minimum in the packing-energy diagrams.

Predictions of the crystal structure and solid-phase transition of N-methyl acetamide, based on the packing-energy calculations