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Summary

This summary is machine-generated.

This study details the crystal structure of a novel organic compound, C(8)H(6)N(4)O(3). Molecular geometry and intermolecular interactions like hydrogen bonds and pi-stacking were analyzed.

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Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding molecular structure and intermolecular forces is crucial for predicting material properties.
Organic compounds with nitro and ketone functionalities exhibit diverse chemical behaviors.
Crystal engineering aims to design materials with specific functionalities based on molecular packing.

Purpose of the Study:

To elucidate the crystal structure of the title compound C(8)H(6)N(4)O(3).
To analyze the molecular geometry, including the orientation of functional groups relative to the aromatic ring.
To investigate the intermolecular interactions governing crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
Analysis of bond lengths, bond angles, and torsion angles provided insights into molecular geometry.
Intermolecular interactions, including hydrogen bonding and pi-pi stacking, were identified and quantified.

Main Results:

The ketone and nitro groups are non-planar with the benzene ring, showing specific tilt angles of 18.92(6)° and 24.11(15)°, respectively.
Molecules self-assemble into interwoven chains along the [100] direction.
Crystal packing is stabilized by C-H⋯N hydrogen bonds and weak π-π stacking interactions with a centroid-centroid separation of 3.897(3) Å.

Conclusions:

The study provides a detailed structural characterization of C(8)H(6)N(4)O(3).
The observed molecular conformation and intermolecular interactions dictate the solid-state architecture.
This structural information is valuable for understanding structure-property relationships in related organic materials.