Theoretical prediction of crystal structures has received much attention in pharmaceutical and electronic industries, since many properties of crystals strongly depend on characters of constituent molecules and their three-dimensional arrangements. Therefore, we have started the development of high-speed and high-accurate prediction method for organic molecular crystal structures [1,2]. In this work, we demonstrate the crystal structure predictions for 14 target organic molecules that were used in CSP (Crystal Structure Prediction) blind tests hosted by CCDC [3].  We developed all strategies required for crystal lattice construction expanded to a given effective crystal radius, crystal energy calculation with the reliable molecular force field (MMFF94s) and exhaustive geometry search included a variety of crystal polymorphism, and these methodologies were implemented into CONFLEX program [1]. The predictions were performed by means of the program. As the results of the applications, we confirmed that one calculated crystal structure in agreement with the corresponding observed ones can be found in all cases of the target molecules. [1] H. Goto, S. Obata, N. Nakayama, K. Ohta, CONFLEX7; Conflex: Tokyo, Japan, 2012.[2] S. Obata, T. Miura, Y. Shimoi, Jpn. J. Appl. Phys., 2014, 53, 01AD02.[3] D. A. Bardwell et al, Acta Cryst. Sec. B, 2011, 67, 535-551.

Theoretical crystal structure prediction for organic molecules

248th National Meeting (2014)

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