(E)-5-(4-Chloro-benzyl-idene)-1-phenyl-4,5,6,7-tetra-hydro-1H-indazol-4-one: crystal structure and Hirshfeld surface...

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Crystal engineering relies on analyzing intermolecular forces to design materials with specific characteristics.

Purpose of the Study:

• To elucidate the crystal structure and conformation of the title compound, C20H15ClN2O.
• To investigate the intermolecular interactions governing the crystal packing using Hirshfeld surface analysis.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Hirshfeld surface analysis was utilized to quantify and visualize intermolecular interactions.

Main Results:

• The title compound exhibits a distorted envelope conformation in its non-aromatic six-membered ring.
• Significant dihedral angles were observed between the aromatic rings (74.5°) and between the heterocyclic and aromatic rings (37.9°, 64.3°).
• Hirshfeld surface analysis highlighted the prevalence of C-H⋯O interactions, alongside substantial H⋯H (36.8%) and C⋯H/H⋯C (26.5%) contacts.

Conclusions:

• The crystal structure is primarily stabilized by weak C-H⋯O interactions.
• Hirshfeld surface analysis provides detailed insights into the nature and contribution of various intermolecular contacts in the crystal lattice.