Synthesis, crystal structure, and non-covalent interactions in ethyl 4-hydrazinobenzoate hydrochloride

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Restrepo J., Glidewell C., Cubillan N., Alvarado Y., DEGE N., Morales-Toyo M.

JOURNAL OF MOLECULAR STRUCTURE, vol.1177, pp.363-370, 2019 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1177
  • Publication Date: 2019
  • Doi Number: 10.1016/j.molstruc.2018.09.056
  • Journal Name: JOURNAL OF MOLECULAR STRUCTURE
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.363-370
  • Keywords: Synthesis, Crystal structure, Molecular structure, Hydrogen bonding, Modelling of non-covalent interactions, HUMAN SERUM-ALBUMIN, HYDROGEN-BOND, PI INTERACTIONS, DERIVATIVES, PATTERNS, NCI
  • Ondokuz Mayıs University Affiliated: Yes

Abstract

The compound ethyl 4-hydrazinobenzoate hydrochloride (E-4HB), C9H13N2O2Cl, has been synthesized and characterized by FT-IR, H-1 and C-13 NMR and X-ray diffraction. The compound crystallizes as colourless plates in the triclinic space group P-1, with Z'=2 and cell parameters a = 5.9566 (4) , b = 7.4498 (6) , c=23.5349 (17), alpha=84.323 (3), beta=84.521 (3), gamma = 80.257 (3), V=1020.95 (13) . The component ions are linked by two N-H...N hydrogen bonds and eight N-H center dot center dot center dot Cl hydrogen bonds to form complex sheets in which each of the chloride ions accepts hydrogen bonds from four different cations. Calculations on the Non-Covalent Interactions (NCI) amplify the crystallographic conclusions concerning the intermolecular hydrogen bonds. (C) 2018 Published by Elsevier B.V.