Crystal structure and Hirshfeld surface analysis of dimethyl 5-[2-(2,4,6-trioxo-1,3-diazinan-5-yl-idene)hydrazin-1-yl]benzene-1,3-di-carboxyl-ate 0.224-hydrate

Abstract

In the crystal, the whole mol-ecule of the title compound, C₁₄H₁₂N₄O₇·0.224H₂O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) Å. The mol-ecular conformation is stabilized by an intra-molecular N-H⋯O hydrogen bond, generating an S(6) ring motif. In the crystal, mol-ecules are linked by centrosymmetric pairs of N-H⋯O hydrogen bonds, forming ribbons along the c-axis direction. These ribbons connected by van der Waals contacts, forming sheets parallel to the ac plane. There are also inter-molecular van der Waals contacts and and C-H⋯π inter-actions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent inter-actions are O⋯H/H⋯O (41.2%), H⋯H (19.2%), C⋯H/H⋯C (12.2%) and C⋯O/ O⋯C (8.4%).

Keywords: 1,3-diazinane ring; Hirshfeld surface analysis; crystal structure; hydrogen bonds.