Synthesis, crystal structure, Hirshfeld surface analysis, In-Silico assessment of druggability and molecular docking studies of Schiff base compound

2020 ◽  
Vol 25 ◽  
pp. 100320 ◽  
Author(s):  
Necmi Dege ◽  
Alev Sema Aydın ◽  
Erbil Ağar ◽  
Sevgi Kansız ◽  
Savaridasan JoseKavitha ◽  
...  
Author(s):  
Sundararaman Leela ◽  
Ashokkumar Subashini ◽  
Philip Reji ◽  
Kandasami Ramamurthi ◽  
Helen Stoeckli-Evans

In the crystal of the title Schiff base compound, C13H9ClN2O2, [CNBA; systematic name: (E)-N-(4-chlorophenyl)-1-(4-nitrophenyl)methanimine], the CNBA molecule shows whole-molecule disorder (occupancy ratio 0.65:0.35), with the disorder components related by a twofold rotation about the shorter axis of the molecule. The aromatic rings are inclined to each other by 39.3 (5)° in the major component and by 35.7 (9)° in the minor component. In the crystal, C—H...O hydrogen bonds predominate in linking the major components, while weak C—H...Cl interactions predominate in linking the minor components. The result is the formation of corrugated layers lying parallel to the ac plane. The crystal packing was analysed using Hirshfeld surface analysis and compared with related structures.


2018 ◽  
Vol 74 (10) ◽  
pp. 1513-1516 ◽  
Author(s):  
Sevgi Kansiz ◽  
Mustafa Macit ◽  
Necmi Dege ◽  
Galyna G. Tsapyuk

In the title Schiff base compound, C23H23NO, the two ring systems are twisted by 51.40 (11)° relative to each other. In the crystal, the molecules are connected by weak C—H...π interactions, generating a three-dimensional supramolecular structure. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H...H (67.2%), C...H/H...C (26.7%) and C...C (2.5%) interactions.


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