Crystal Structure Analysis, Docking Studies, Hirshfeld Surface Examination, and Energy Framework Assessment of Various Organic Derivatives in 3D

A single crystal X-ray diffraction study has the unique potential to provide complete knowledge about the three dimensional structure of molecules and complexes in the crystalline state along with their molecular interactions. Information concerning the geometric parameter such as bond lengths, bond angles, torsion angles and molecular dimensions can be obtained from X-ray diffraction studies. The molecular structure elucidation at atomic resolution and its absolute configuration is possible through X-ray crystallography technique. Drug designing to treat diseases demand precise three dimensional structural details, which can be derived from the crystallographic studies of the chemical compounds. X-ray crystallography is an experimental technique that exploits the fact that X-rays are diffracted by crystals. X-rays have the proper wavelength (A) to be scattered by the electron cloud of an atom of comparable size. It is a form of elastic scattering; the outgoing X-rays have the same energy, and thus same wavelength, as the incoming X-rays, only with the change in direction. Based on the diffraction pattern obtained from X-ray scattering off the periodic assembly of molecules or atoms in the crystal, the electron density can be reconstructed. In addition, phase information must be extracted either from the diffraction data or from supplementing diffraction experiments to complete the reconstruction. A model is then progressively built into the experimental electron density, refined against the data and the result is a quite accurate molecular structure.