(E)-1-(2-Nitro-benzyl-idene)-4-phenyl-thio-semicarbazide

Area of Science:

• Crystallography
• Molecular Chemistry
• Organic Chemistry

Background:

• Understanding molecular conformation and intermolecular interactions is crucial in chemistry.
• Crystal structure analysis provides detailed insights into molecular geometry and bonding.

Purpose of the Study:

• To elucidate the crystal structure and molecular conformation of the title compound, C(14)H(12)N(4)O(2)S.
• To identify and characterize intra-molecular and inter-molecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided conformational information.
• Hydrogen bonding interactions were identified using geometric criteria.

Main Results:

• The molecule C(14)H(12)N(4)O(2)S adopts a trans conformation about the imine bond.
• A significant dihedral angle of 88.22(11)° was observed between the two main ring systems.
• An intra-molecular N-H⋯N hydrogen bond was detected.
• The crystal structure is further stabilized by inter-molecular N-H⋯S and C-H⋯O hydrogen bonds.

Conclusions:

• The study provides a detailed structural characterization of C(14)H(12)N(4)O(2)S.
• The observed conformation and hydrogen bonding patterns influence the solid-state packing and properties of the molecule.
• This structural data can serve as a basis for further studies in medicinal chemistry or materials science.