1,4-Dihydroxy-quinoxaline-2,3(1H,4H)-dione

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Quinoxaline derivatives are important in medicinal chemistry and materials science.
• Understanding the crystal structure of organic compounds is crucial for predicting their properties.
• The specific compound C(8)H(6)N(2)O(4) was synthesized and analyzed.

Purpose of the Study:

• To determine the crystal structure of the title compound C(8)H(6)N(2)O(4).
• To investigate the intermolecular interactions governing crystal packing.
• To understand the relationship between molecular structure and crystal architecture.

Main Methods:

• Single-crystal X-ray diffraction was employed to elucidate the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular contacts.
• Identification of hydrogen bonding and pi-pi stacking interactions.

Main Results:

• The asymmetric unit contains a half-molecule related by a twofold rotation axis.
• The quinoxaline ring system is planar due to electron delocalization.
• Intermolecular O-H⋯O hydrogen bonds form R(2)(2)(10) motifs, creating layered structures.
• Phenyl-phenyl interactions with C⋯C distances between 3.238–3.521 Å further stabilize the crystal.

Conclusions:

• The crystal structure of C(8)H(6)N(2)O(4) is characterized by planar quinoxaline rings and layered assemblies.
• Hydrogen bonding and phenyl-phenyl interactions are key factors in the observed crystal packing.
• The findings contribute to the understanding of structure-property relationships in quinoxaline derivatives.