Methyl 2-[(methyl-sulfon-yl)(prop-yl)amino]benzoate

Area of Science:

• Crystallography
• Organic Chemistry
• Chemical Physics

Background:

• Understanding molecular structure and intermolecular interactions is crucial in materials science and drug design.
• Crystal structure analysis provides detailed insights into the three-dimensional arrangement of atoms and molecules.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(12)H(17)NO(4)S.
• To investigate the nature of molecular disorder and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and intermolecular contacts was performed.

Main Results:

• The asymmetric unit contains two disordered molecules with terminal propyl chain carbons occupying two sites (0.581:0.419 occupancy).
• Intramolecular C-H⋯O interactions dictate distinct molecular conformations, with dihedral angles of 41.0° and 36.12° between the methyl ester and benzene rings.
• Intermolecular C-H⋯O and C-H⋯π interactions link molecules in the crystal.

Conclusions:

• The crystal structure reveals significant conformational flexibility due to propyl chain disorder.
• Specific intramolecular and intermolecular interactions play a key role in stabilizing the crystal packing and molecular conformations.