2,4,6-Tri-nitro-phenyl furan-2-carboxyl-ate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Picryl derivatives are known for their energetic properties and unique electronic characteristics.

Purpose of the Study:

• To elucidate the crystal structure and molecular geometry of the novel carboxylate derivative C11H5N3O9.
• To analyze the spatial relationships between the picryl ring, ester fragment, and nitro substituents.
• To investigate intermolecular interactions and packing in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided geometric insights.
• Identification of intermolecular interactions, such as C-H⋯O hydrogen bonds, was performed.

Main Results:

• The carboxylate derivative C11H5N3O9 exhibits a near perpendicular orientation (75.79°) between the picryl ring and the ester group.
• Nitro substituents display varied orientations relative to the picryl ring, with dihedral angles ranging from 3.22° to 36.63°.
• In the crystal lattice, molecules form helical chains stabilized by C-H⋯O interactions, and the furanyl residue shows significant disorder.

Conclusions:

• The determined crystal structure provides a detailed understanding of the molecular conformation and solid-state arrangement of this picryl carboxylate derivative.
• The observed helical chain formation highlights specific intermolecular forces governing crystal packing.
• The disorder in the furanyl residue may influence the material's bulk properties and warrants further investigation.