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The common feature of two conformational polymorphs of  N,N ′-bis(pyridin-3-ylmethyl)oxalamide is their crystallisation in the monoclinic space group  P 2 1 / c  with  Z =4. In low symmetry form  1 , the central core is effectively planar and the terminal pyridyl rings adopt a syn-periplanar conformation. In the high symmetry form,  2 , there are two independent molecules in the asymmetric unit but each is located about a centre of inversion. The rings again are almost perpendicular to the central plane but, from symmetry are anti-periplanar. Computational chemistry shows that symmetric molecules with syn (two-fold) and anti (centrosymmetric) conformations have nearly identical energies. In the molecular packing of each of  1  and  2 , supramolecular tapes based on amide-N–H···O(amide) hydrogen bonding are found. In  1 , these are connected into layers by C–H···N(pyridyl) interactions, while in  2 , the chains are linked into a three-dimensional architecture by C–H···N(pyridyl) interactions. The importance of hydrogen bonding is emphasised in the analysis of the Hirshfeld surfaces.

Structural, Hirshfeld surface and theoretical analysis of two conformational polymorphs of N , N ′-bis(pyridin-3-ylmethyl)oxalamide