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The equimolar complexation behavior of urea or thiourea with 2-alcoxybenzamides has been studied by theoretical calculations. Structural models for the calculation were constructed from the X-ray crystallographic structures of 2-methoxybenzamide (MB) crystal and 2-ethoxybenzamide (EB)-thiourea, MB-thiourea, and MB-urea equimolar cocrystals. Structural optimization for EB—urea equimolar cocrystal was...
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