Crystal structure and Hirshfeld surface analysis of a new benzodiazepine derivative: 4-dichloromethyl-2,3-dinydro-1H-1,5-benzochazepin-2-one

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Chkirate K., Kansiz S., Karrouchi K., Mague J. T., DEGE N., Essassi E. M.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.75, ss.33-41, 2019 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 75
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1107/s205698901801681x
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.33-41
  • Anahtar Kelimeler: crystal structure, benzodiazepin-2-one, phase-transfer catalysis, hydrogen bonding, C-H center dot center dot center dot pi(ring) interaction, Hirshfeld surface analysis, 1,5-BENZODIAZEPINES
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In the title compound, C10H8C12N2O, the seven-membered diazepine ring adopts a boat-shaped conformation. The mean planes of the two rings of the benzodiazepine unit are inclined to each other by 22.05 (6)degrees. In the crystal, molecules are linked by pairs of N-H center dot center dot center dot O hydrogen bonds, forming inversion dimers with an R-2(2) (8) ring motif. The dimers are linked by C-H center dot center dot center dot pi interactions, forming layers lying parallel to (10 (1) over bar). The roles of the intermolecular interactions in the crystal packing were clarified using Hirshfeld surface analysis; the most important contributions are from Cl center dot center dot center dot H/H center dot center dot center dot Cl (30.5%) and H center dot center dot center dot H (22.5%) interactions.