Hirshfeld surface analysis and crystal structure of 7-methoxy-5-methyl-2-phenyl-11,12-dihydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazocine

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GÜMÜŞ M. K., Kansiz S., DEGE N., Kalibabchuk V. A.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.1211-1223, 2018 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 74
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1107/s2056989018010848
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.1211-1223
  • Anahtar Kelimeler: crystal structure, Biginelli condensation, benzoxadiazocine, Hirshfeld surface
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

The title compound, C19H18N4O2, crystallizes with two independent molecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63 (13) and 87.37 (12)degrees in one molecule, and by 4.46 (13) and 86.15 (11)degrees in the other. In the crystal, classical N-H center dot center dot center dot N hydrogen bonds, weak C-H center dot center dot center dot O hydrogen bonds and weak C-H center dot center dot center dot pi interactions link the molecules into a three-dimensional supramolecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H center dot center dot center dot H (51.4%), H center dot center dot center dot C/C center dot center dot center dot H (26.7%), H center dot center dot center dot O/O center dot center dot center dot H (8.9%) and H center dot center dot center dot N/N center dot center dot center dot H (8%) interactions.