2-(Benzene-sulfonamido)pyridinium nitrate

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in organic compounds is crucial for predicting their properties.
• Organic salts, formed by the interaction of organic cations and anions, exhibit diverse structural motifs and intermolecular forces.
• Detailed crystallographic analysis provides fundamental insights into molecular assembly and chemical behavior.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(11)H(11)N(2)O(2)S(+)·NO(3) (-).
• To investigate the dihedral angle between the benzene and pyridinium rings within the cation.
• To characterize the intra-molecular and inter-molecular interactions, including hydrogen bonding, that stabilize the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic coordinates and three-dimensional structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided detailed geometric information.
• Intermolecular interaction analysis, including hydrogen bonding (N-H⋯O and C-H⋯O), was performed to understand crystal packing.

Main Results:

• The dihedral angle between the benzene and pyridinium rings in the cation was determined to be 87.59(8)°.
• An intra-molecular C-H⋯O interaction was identified within the organic cation.
• The crystal structure is characterized by ion pairs linked by strong N-H⋯O interactions, forming R(2)(2)(8) loops, and further stabilized by weak C-H⋯O interactions.

Conclusions:

• The crystal structure of C(11)H(11)N(2)O(2)S(+)·NO(3) (-) has been successfully determined.
• The identified intra- and inter-molecular interactions play a significant role in the compound's solid-state architecture.
• This structural information is foundational for further studies on the compound's chemical reactivity and physical properties.