4-Ethyl-amino-3-nitro-benzoic acid.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular interactions is crucial for predicting material properties.
• Crystal structure analysis reveals the three-dimensional arrangement of atoms and molecules.
• Hydrogen bonding plays a significant role in molecular self-assembly and crystal packing.

Purpose of the Study:

• To elucidate the crystal structure of the compound C(9)H(10)N(2)O(4).
• To investigate the role of intramolecular and intermolecular interactions in its crystal packing.
• To analyze the conformation of the nitro group relative to the benzene ring.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding networks (N-H⋯O and O-H⋯O) was performed.
• Dihedral angles were measured to quantify the nitro group's orientation.

Main Results:

• An intramolecular N-H⋯O hydrogen bond forms a six-membered (S(6)) ring motif.
• The nitro group exhibits a slight twist from the benzene ring (dihedral angle of 15.29°).
• Molecules stack along the a-axis facilitated by short O⋯O contacts (2.6481 Å) between nitro groups, forming centrosymmetric dimers via intermolecular O-H⋯O hydrogen bonds.

Conclusions:

• The crystal structure is characterized by a combination of intramolecular hydrogen bonding and intermolecular interactions.
• Nitro group conformation and intermolecular contacts significantly influence the overall crystal packing.
• The formation of centrosymmetric dimers is a key feature of the observed crystal architecture.