Chemical Synthesis, X-ray Crystallography, Hirshfeld Surface Analysis, and Molecular Docking Studies of (E)-2-(((3-Bromophenyl)imino)methyl)-5-(diethylamino)phenol Schiff Base

Hemamalini M., Kestek I., Cinar E. B., Alaman Ağar A., DEGE N., Josekavitha S., ...More

CRYSTALLOGRAPHY REPORTS, vol.66, no.6, pp.1023-1030, 2021 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 66 Issue: 6
  • Publication Date: 2021
  • Doi Number: 10.1134/s1063774521060158
  • Journal Name: CRYSTALLOGRAPHY REPORTS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, Compendex, INSPEC, zbMATH
  • Page Numbers: pp.1023-1030
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle between the two-phenyl ring system is 35.8(3)degrees. The molecule adopts an E configuration about the central C=N double bond. Intramolecular O-H...N hydrogen bonding generates an S(6) ring motif. The intermolecular interactions of the crystal structure were analysed using the Hirshfeld surface and fingerprint analysis. The molecular binding site is in front of the active site of protein and the co1010pound shows good binding energy of -34.76904 (kJ mol(-1)) in this region and its the best pose among all poses. The interaction analysis shows the compound hydrogen bonding with GLU 119 and THR 199.