Crystal structure, Hirshfeld surface analysis and computational study of the 1:2 co-crystal formed between N,N'-bis-[(pyridin-4-yl)meth-yl]ethanedi-amide and 3-chloro-benzoic acid.

ABSTRACT: The asymmetric unit of the title 1:2 co-crystal, C₁₄H₁₄N₄O₂·2C₇H₅ClO₂, comprises a half-mol-ecule of oxalamide (⁴ LH₂), being located about a centre of inversion, and a mol-ecule of3-chloro-benzoic acid (3-ClBA) in a general position. From symmetry, the ⁴ LH₂ mol-ecule has a (+)anti-periplanar conformation with the 4-pyridyl residues lying to either side of the central, planar C₂N₂O₂ chromophore with the dihedral angle between the core and pyridyl ring being 74.69 (11)°; intra-molecular amide-N-H⋯O(amide) hydrogen bonds are noted. The 3-ClBA mol-ecule exhibits a small twist as seen in the C₆/CO₂ dihedra

SUBMITTER: Tan SL 

PROVIDER: S-EPMC7274012 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature