2-[(E)-2-(4-Methyl-benzene-sulfonamido)ethyl-iminiometh-yl]-4-nitro-phenolate

Area of Science:

• Crystallography
• Chemical Structure Analysis
• Organic Chemistry

Background:

• Understanding the solid-state behavior of organic molecules is crucial for materials science and drug development.
• Zwitterionic compounds exhibit unique electronic and structural properties due to internal charge separation.
• Hydrogen bonding plays a significant role in molecular self-assembly and crystal packing.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C16H17N3O5S.
• To investigate the intermolecular interactions and packing motifs in the solid state.
• To characterize the hydrogen bonding network within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Intermolecular interactions, including hydrogen bonds, were identified and analyzed.

Main Results:

• The title compound, C16H17N3O5S, crystallizes in a zwitterionic form.
• A strong intramolecular N-H⋯O hydrogen bond was observed within the molecule.
• The dihedral angle between the two benzene rings was determined to be 7.06(9)°.
• Molecules are arranged in chains along the c-axis through intermolecular N-H⋯O hydrogen bonds.

Conclusions:

• The crystal structure confirms the zwitterionic nature of the compound.
• The observed hydrogen bonding patterns dictate the overall crystal packing and supramolecular architecture.
• These findings contribute to the understanding of structure-property relationships in zwitterionic organic molecules.