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Crystal structure and Hirshfeld surface analysis of two 5,11-methanobenzo[g][1,2,4]triazolo[1,5 c][1,3,5]oxadiazocine derivatives

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Date

2019

Author

Gümüş, Mustafa Kemal
Kansız, Sevgi
Ataol, Çiğdem Yüksektepe
Dege, Necmi
Fritsky, Igor O.

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Gümüş, M. K., Kansız, S., Yüksektepe Ataol, C., Dege, N., & Fritsky, I. O. (2019). Crystal structure and Hirshfeld surface analysis of two 5, 11-methanobenzo [g][1, 2, 4] triazolo [1, 5-c][1, 3, 5] oxadiazocine derivatives. Acta Crystallographica Section E: Crystallographic Communications, 75, 492-498. Doi: 10.1107/S2056989019003700

Abstract

In the title compounds, 9-bromo-2,5-dimethyl-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine, C13H13BrN4O (I), and 7-methoxy-5-methyl-2-(pyridin-4-yl)-11,12-dihydro-5H-5,11-methanobenzo[g][1,2,4]triazolo[1,5-c][1,3,5]oxadiazocine, C18H17N5O2 (II), the triazole ring is inclined to the benzene ring by 85.15 (9) and 76.98 (5) in compounds I and II, respectively. In II, the pyridine ring is almost coplanar with the triazole ring, having a dihedral angle of 4.19 (8). In the crystal of I, pairs of N—HN hydrogen bonds link the molecules to form inversion dimers with an R2 2 (8) ring motif. The dimers are linked by C—H and C—Br interactions forming layers parallel to the bc plane. In the crystal of II, molecules are linked by N—HN and C—HO hydrogen bonds forming chains propagating along the b-axis direction. The intermolecular interactions were investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots, and the molecular electrostatic potential surface was also analysed. The Hirshfeld surface analysis of I suggests that the most significant contributions to the crystal packing are HH (42.4%) and OH/HO (17.9%) contacts. For compound II, the HH (48.5%), CH/ HC (19.6%) and NH/HN (16.9%) interactions are the most important contributions.

Source

Acta Crystallographica Section E-Crystallographic Communications

Volume

75

URI

https://hdl.handle.net/11494/2409

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  • Matematik ve Fen Bilimleri Eğitimi Bölümü Koleksiyonu [85]
  • PubMed İndeksli Yayınlar Koleksiyonu [185]
  • Scopus İndeksli Yayınlar Koleksiyonu [879]
  • WoS İndeksli Yayınlar Koleksiyonu [1133]



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