N-(4-Methyl-phen-yl)-2-nitro-benzene-sulfonamide

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
• Sulfonyl benzene derivatives are important in various chemical applications.
• The specific compound C(13)H(12)N(2)O(4)S has not been previously characterized in detail.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(13)H(12)N(2)O(4)S.
• To analyze the molecular conformation, including bond orientations and torsion angles.
• To investigate intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and torsion angles provided conformational insights.
• Identification and analysis of hydrogen bonding networks were performed using crystallographic data.

Main Results:

• The crystal structure of C(13)H(12)N(2)O(4)S was successfully determined.
• The N-H bond in the -SO(2)-NH- segment adopts a syn conformation relative to the ortho-nitro group.
• A significant twist at the S-N bond (torsion angle 76.55°) and a dihedral angle of 72.64° between ring planes were observed.
• Molecules form inversion dimers via N-H⋯O(S) hydrogen bonds.

Conclusions:

• The crystal packing is dominated by N-H⋯O(S) hydrogen bonds forming dimers.
• The observed conformation and intermolecular interactions provide fundamental data for understanding this class of compounds.
• This structural characterization contributes to the broader knowledge of organic crystal structures and hydrogen bonding.