1-[2-(2,4-Dinitro-benzyl-ideneamino)phen-yl]-3-phenyl-thio-urea

Area of Science:

• Crystallography
• Molecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms in novel chemical compounds is crucial for predicting their properties.
• Intermolecular interactions play a significant role in the self-assembly and macroscopic properties of crystalline materials.

Purpose of the Study:

• To elucidate the detailed molecular and crystal structure of the compound C(20)H(15)N(5)O(4)S.
• To investigate the nature and significance of intra- and intermolecular interactions within the compound's structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the precise atomic coordinates and bond parameters.
• Analysis of dihedral angles and non-covalent interactions (hydrogen bonds, van der Waals forces) was performed.

Main Results:

• The central benzene ring exhibits dihedral angles of 59.5° and 51.7° with the terminal phenyl and benzene rings, respectively.
• Weak intramolecular interactions, including N-H⋯N and C-H⋯S, were identified within the molecule.
• Intermolecular N-H⋯S and C-H⋯O interactions facilitate the formation of a crystal chain along the [11] direction.

Conclusions:

• The study provides a comprehensive structural characterization of C(20)H(15)N(5)O(4)S at the molecular and crystalline levels.
• The identified weak interactions are key determinants of the compound's crystal packing and supramolecular architecture.