N,N'-(Propane-1,3-di-yl)dibenzo-thio-amide.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding molecular conformation is crucial for predicting material properties.
• Hydrogen bonding plays a significant role in crystal packing and supramolecular assembly.
• Thioamide groups are versatile functional groups in organic synthesis and medicinal chemistry.

Purpose of the Study:

• To elucidate the three-dimensional structure of the title compound (C17H18N2S2).
• To investigate the intermolecular interactions governing crystal packing.
• To analyze the conformational preferences of the molecule in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles.
• Identification and analysis of hydrogen bonding networks (N-H⋯S=C and C-H⋯S=C).

Main Results:

• The compound adopts a trans-trans-trans-gauche(+) (tttg (+)) conformation around the NH-CH2-CH2-CH2-NH backbone.
• A distinctive herringbone arrangement of molecules was observed along the c-axis.
• Dihedral angles between thioamide groups and phenyl rings were quantified (43.0(2)° and 33.1(2)°).

Conclusions:

• The study provides detailed structural insights into the C17H18N2S2 compound.
• The observed crystal packing is influenced by specific hydrogen bonding interactions.
• The conformational analysis contributes to the understanding of structure-property relationships in related organic molecules.