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

Abstract

In the crystal, the whole molecule 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 molecular conformation is stabilized by an intramolecular N—H...O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules 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 intermolecular van der Waals contacts and and C—H...π interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions 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

• crystal structure
• 1,3-diazinane ring
• hydrogen bonds
• hirshfeld surface analysis