2-Amino-4-nitro-phenol monohydrate

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• Nitroaromatic compounds are important in various fields, including pharmaceuticals and energetic materials.
• Hydrated crystalline structures can exhibit unique packing arrangements and intermolecular interactions.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(6)H(6)N(2)O(3)·H(2)O.
• To analyze the molecular geometry, including planarity and torsion angles of the nitro groups.
• To investigate the intermolecular interactions responsible for the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and torsion angles provided insights into molecular geometry.
• Identification and analysis of intermolecular interactions (N-H⋯O, C-H⋯O, O-H⋯O, O-H⋯N) were performed.

Main Results:

• The title compound crystallizes with two formula units in the asymmetric unit.
• Molecules are largely planar, with slight twists in the nitro groups (maximum deviations of 0.13(2) and 0.22(2) Å).
• A three-dimensional network is formed through extensive intermolecular hydrogen bonding and other interactions.

Conclusions:

• The crystal structure reveals a specific arrangement of nitroaromatic molecules and water in the solid state.
• The observed molecular planarity and nitro group torsion angles are characteristic of this compound.
• Intermolecular interactions play a significant role in stabilizing the observed three-dimensional crystal network.