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Ab initio calculations suggest that the 2-phenylpyrimidine core adopts a planar conformation in the ground state, whereas the 5-phenylpyrimidine core adopts a twisted chiral conformation with a dihedral angle of 43.1 ° between the two rings: V. Barone, L. Commisso, F. Lelj and N. Russo, Tetrahedron, 1985, 41, 1915.
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