2,4-Dinitro-1-naphthyl 4-toluene-sulfonate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Detailed structural analysis provides fundamental insights into chemical bonding and intermolecular forces.

Purpose of the Study:

• To elucidate the precise molecular geometry and crystal packing of the title compound, C(17)H(12)N(2)O(7)S.
• To quantify the dihedral angles between the constituent aromatic systems and the nitro substituents.
• To identify and characterize any significant intra- and inter-molecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and unit cell parameters.
• Crystallographic software was used for data processing, structure solution, and refinement.
• Geometric analyses were performed to calculate dihedral angles and identify non-covalent interactions.

Main Results:

• The crystal structure of C(17)H(12)N(2)O(7)S was successfully determined.
• A dihedral angle of 26.34° was measured between the benzene ring and the naphthyl plane.
• The nitro groups exhibited dihedral angles of 40.09° and 37.05° relative to the naphthyl plane.
• Weak C-H⋯O intra- and inter-molecular interactions were identified in the crystal structure.

Conclusions:

• The study provides a precise description of the molecular conformation of C(17)H(12)N(2)O(7)S in the solid state.
• The observed dihedral angles highlight the non-planar nature of the molecule.
• The identified weak interactions contribute to the overall crystal packing and stability.