2-Hydr-oxy-5-nitro-benzaldehyde 2,4-dinitro-phenyl-hydrazone

Area of Science:

• Crystallography
• Molecular Chemistry

Background:

• Understanding the precise three-dimensional arrangement of atoms in novel chemical compounds is crucial for predicting their properties and potential applications.
• The study of intermolecular forces, such as hydrogen bonding, provides insights into crystal structure and material stability.

Purpose of the Study:

• To elucidate the detailed molecular structure of the compound C(13)H(9)N(5)O(7).
• To analyze the spatial arrangement of functional groups, including nitro groups and benzene rings.
• To identify and characterize the hydrogen bonding interactions and crystal packing in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and confirm the molecular structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided quantitative structural information.
• Intermolecular interaction analysis, including hydrogen bond geometry and crystal packing visualization, was performed.

Main Results:

• The crystal structure of C(13)H(9)N(5)O(7) was determined, revealing a nitro group twisted by 16.21° relative to the benzene ring.
• A small dihedral angle of 4.63° was observed between the two benzene rings.
• Intramolecular hydrogen bonds (N-H⋯O and O-H⋯N) forming an S(6) ring motif were identified, stabilizing the molecule.
• A layered packing arrangement parallel to the ab plane was observed, with adjacent layers linked into chains along the [101] direction via N-H⋯O hydrogen bonds.

Conclusions:

• The study provides a comprehensive crystallographic analysis of C(13)H(9)N(5)O(7).
• The identified structural features, including specific torsional angles and hydrogen bonding networks, are key to understanding the compound's solid-state behavior.
• The detailed molecular and crystal structure lays the foundation for further investigations into the compound's chemical and physical properties.