Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d] imidazol-2-yl)phenoxy]phthalo-nitrile monohydrate

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ŞEN P., Kansiz S., DEGE N., Iskenderov T. S., Yildiz S. Z.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.74, ss.994-1002, 2018 (ESCI) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 74
  • Basım Tarihi: 2018
  • Doi Numarası: 10.1107/s2056989018008745
  • Dergi Adı: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Derginin Tarandığı İndeksler: Emerging Sources Citation Index (ESCI), Scopus
  • Sayfa Sayıları: ss.994-1002
  • Anahtar Kelimeler: crystal structure, benzimidazole, hydrogen bonding, Hirshfeld surfaces, FEATURES, DFT
  • Ondokuz Mayıs Üniversitesi Adresli: Evet

Özet

In the title compound, C21H12N4O center dot H2O, the five-membered ring is essentially planar with a maximum deviation of 0.004 (2) angstrom. An N-H center dot center dot center dot O hydrogen bond connects the organic and water molecules. In the crystal, O-H center dot center dot center dot N hydrogen bonds link molecules into a two-dimensional network parallel to (100). Hirshfeld surface analyses and two-dimensional fingerprint plots were used to quantify 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 (28.7%), C center dot center dot center dot H/H center dot center dot center dot C (27.1%), N center dot center dot center dot H/H center dot center dot center dot N (26.4%), C center dot center dot center dot N/N center dot center dot center dot C (6.1%), O center dot center dot center dot H/H center dot center dot center dot O (3.7%) and C center dot center dot center dot C (6.0%) interactions.