4-Nitro-phenyl naphthalene-1-sulfonate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding molecular geometry is crucial for predicting chemical properties.
• Naphthalene and benzene derivatives are common scaffolds in medicinal chemistry and materials science.
• Sulfur-containing organic compounds exhibit diverse applications.

Purpose of the Study:

• To elucidate the three-dimensional molecular structure of the title compound, C(16)H(11)NO(5)S.
• To quantify the spatial arrangement of the naphthalene and benzene ring systems.
• To investigate the orientation of the nitro group and identify weak intermolecular forces.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided geometric insights.
• Non-covalent interaction analysis was performed to identify C-H⋯O interactions.

Main Results:

• The crystal structure of C(16)H(11)NO(5)S was successfully determined.
• A significant dihedral angle of 63.39° was measured between the naphthalene and benzene ring planes.
• The nitro group exhibited a dihedral angle of 10.73° with the benzene ring, and weak C-H⋯O interactions were identified.

Conclusions:

• The determined crystal structure provides precise geometric data for C(16)H(11)NO(5)S.
• The observed dihedral angles indicate a non-planar conformation of the molecule.
• The presence of weak C-H⋯O interactions suggests potential roles in crystal packing and intermolecular recognition.