Synthesis, Hirshfeld Surface, FTIR Analysis and Single Crystal X-Ray Structure of 2-Amino-3-Hydroxypyridinium Saccharinate

Kanmazalp S., Sagher M., Dege N., Içbudak H.

Journal of Structural Chemistry, cilt.64, sa.6, ss.1137-1146, 2023 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 64 Sayı: 6
  • Basım Tarihi: 2023
  • Doi Numarası: 10.1134/s002247662306015x
  • Dergi Adı: Journal of Structural Chemistry
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chemical Abstracts Core, INSPEC
  • Sayfa Sayıları: ss.1137-1146
  • Anahtar Kelimeler: 1H NMR, Hirshfeld surface analysis, IR, saccharin, X-ray crystallography
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

Abstract: The title compound 2-amino-3-hydroxypyridinium saccharinate (AHPSAC) was synthesized and the obtaining single crystal was characterized by elemental analysis, XRD, 1H NMR and FTIR spectroscopic analyses The title compound, AHPSAC, has a non-planar configuration and crystallized in the monoclinic crystal system with Cc space group with the sequent parameters: a = 11.9535(11) Å, b = 9.1942(9) Å, c = 13.2391(12) Å, β = 115.608(6)°, V = 1312.1(2) Å3, Z = 4. The asymmetric unit contains one-half of a C5H7N2O molecule and one-half of a C7H4N1O3S1 molecule. The crystal packing is mainly directed by strong hydrogen bonding interactions observed N–H⋯N and N–H⋯O but, in addition, weak interaction such as π⋯π is also sighted. Hirshfeld surface analyses and 2D fingerprint graphs were accomplished to discover diverse bonding interactions in the AHPSAC compound. These results show that the most of the contribution to the Hirshfeld surfaces came from O⋯H/ H⋯O (35.2%) contacts. [Figure not available: see fulltext.].