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The total charge density of PYRAC, a polar (Pca21) organic racemate with Z′ = 2, was derived from high-resolution single-crystal X-ray diffraction data at T = 100(2) K and periodic DFT calculations. The PYRAC asymmetric unit consists of a hydrogen-bonded pair of conformationally different enantiomers, A and Bi, where the subscript “i” indicates a reversed absolute configuration. The lattice stability was compared with that of centrosymmetric possibly competing structures, with the aim of understanding why a noncentrosymmetric lattice framework is obtained from a racemic mixture. The likelihood of specific intermolecular recognition processes among different conformers of PYRAC in the very first stages of nucleation was investigated by DFT simulations in vacuo. Two competing, equivalent interconversion pseudorotatory paths between the most stable A and the least stable B conformers were found. It results that molecules spend most of their time (≈53%) in the A conformation, whereas the B one is far less pop...

Rationalizing the Lacking of Inversion Symmetry in a Noncentrosymmetric Polar Racemate: An Experimental and Theoretical Study