N-[(Methyl-sulfan-yl)meth-yl]benzamide

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties.
• Intermolecular forces, such as hydrogen bonding, significantly influence crystal structure and material behavior.

Purpose of the Study:

• To elucidate the detailed molecular geometry and crystal structure of the compound C(9)H(11)NOS.
• To investigate the role of intermolecular interactions in the self-assembly of this compound in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic coordinates and bond parameters.
• Analysis of intermolecular contacts, including hydrogen bonds, was performed to understand crystal packing.

Main Results:

• The crystal structure of C(9)H(11)NOS was determined, revealing specific dihedral angles of 23.93(14)° between the phenyl ring and formamide unit, and 61.31(8)° for the (methyl-sulfan-yl)methyl group relative to the phenyl ring.
• Intermolecular N-H⋯O hydrogen bonds were identified, leading to the formation of C(4) chains along the [010] direction.
• These chains are further interconnected by C-H⋯O hydrogen bonds, resulting in the formation of extended polymeric sheets within the (110) crystallographic plane.

Conclusions:

• The study provides a comprehensive structural characterization of C(9)H(11)NOS at the molecular and supramolecular levels.
• The observed hydrogen bonding patterns dictate the formation of one-dimensional chains and two-dimensional sheets, highlighting the importance of these interactions in directing crystal architecture.