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-dicarboxylate 0.124-hydrate


Atioglu Z., AKKURT M. , Mammadova G. Z. , Huseynov F. E. , Hajiyeva S. R. , Shamilov N. T. , ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.77, pp.759-769, 2021 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 77
  • Publication Date: 2021
  • Doi Number: 10.1107/s2056989021006563
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.759-769
  • Keywords: crystal structure, 1, 3-diazinane ring, hydrogen bonds, Hirshfeld surface analysis, PEROXIDATIVE OXIDATION, COPPER(II) COMPLEXES, CATALYTIC-ACTIVITY, CYANOSILYLATION, ARYLHYDRAZONE, COORDINATION, IRON(III), ALDEHYDES, LIGANDS

Abstract

In the crystal, the whole molecule of the title compound, C14H12N4O7 center dot 0.224H(2)O, is nearly planar with a maximum deviation from the least-squares plane of 0.352 (1) angstrom. The molecular conformation is stabilized by an intramolecular N-H center dot center dot center dot O hydrogen bond, generating an S(6) ring motif. In the crystal, molecules are linked by centrosymmetric pairs of N-H center dot center dot center dot 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 center dot center dot center dot pi interactions between the sheets. A Hirshfeld surface analysis indicates that the most prevalent interactions are O center dot center dot center dot H/H center dot center dot center dot O (41.2%), H center dot center dot center dot H (19.2%), C center dot center dot center dot H/H center dot center dot center dot C (12.2%) and C center dot center dot center dot O/O center dot center dot center dot C (8.4%).