2-Ammonio-3-(4-nitro-phen-yl)propanoate 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.
• Zwitterions, molecules with both positive and negative charges, exhibit unique intermolecular interactions.
• The compound C9H10N2O4·H2O's specific functional groups suggest potential for hydrogen bonding.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C9H10N2O4·H2O.
• To investigate the intermolecular interactions governing its crystal packing.
• To characterize the zwitterionic nature of the compound in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, angles, and intermolecular contacts was performed.
• Hydrogen bonding networks were identified and characterized.

Main Results:

• The title compound, C9H10N2O4·H2O, crystallizes as a zwitterion.
• The zwitterionic form features a deprotonated carboxyl group and a protonated amine group.
• Intermolecular N-H⋯O and O-H⋯O hydrogen bonds were identified as key stabilizing forces.
• These interactions lead to the formation of layered structures parallel to the (001) crystallographic plane.

Conclusions:

• The crystal structure confirms the zwitterionic nature of C9H10N2O4·H2O in the solid state.
• Hydrogen bonding plays a critical role in the self-assembly and stability of the crystal lattice.
• The observed sheet-like crystal packing provides insights into the compound's potential material properties.