N,N'-Bis(pyridin-3-ylmeth-yl)ethanedi-amide monohydrate: crystal structure, Hirshfeld surface analysis and computational study.

ABSTRACT: The mol-ecular structure of the title bis-pyridyl substituted di-amide hydrate, C₁₄H₁₄N₄O₂·H₂O, features a central C₂N₂O₂ residue (r.m.s. deviation = 0.0205 Å) linked at each end to 3-pyridyl rings through methyl-ene groups. The pyridyl rings lie to the same side of the plane, i.e. have a syn-periplanar relationship, and form dihedral angles of 59.71 (6) and 68.42 (6)° with the central plane. An almost orthogonal relationship between the pyridyl rings is indicated by the dihedral angle between them [87.86 (5)°]. Owing to an anti disposition between the carbonyl-O atoms in the core, two intra-molecular amide-N-H⋯O(carbon-yl) hydrogen bonds are formed, each closing an S(5) loop

SUBMITTER: Tan SL 

PROVIDER: S-EPMC6944093 | biostudies-literature | 2020 Jan

REPOSITORIES: biostudies-literature