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Hirshfeld surface analysis and crystal structure of 7-meth-oxy-5-methyl-2-phenyl-11,12-di-hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo-cine.

ABSTRACT: The title compound, C₁₉H₁₈N₄O₂, crystallizes with two independent mol-ecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63?(13) and 87.37?(12)° in one mol-ecule, and by 4.46?(13) and 86.15?(11)° in the other. In the crystal, classical N-H?N hydrogen bonds, weak C-H?O hydrogen bonds and weak C-H?? inter-actions link the mol-ecules into a three-dimensional supra-molecular network. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the inter-molecular inter-actions present in the crystal, indicating that the most important contributions for the crystal packing are from H?H (51.4%), H?C/C?H (26.7%), H?O/O?H (8.9%) and H?N/N?H (8%) inter-actions.

SUBMITTER: Gumus MK

PROVIDER: S-EPMC6127710 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature

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Hirshfeld surface analysis and crystal structure of 7-meth-oxy-5-methyl-2-phenyl-11,12-di-hydro-5,11-methano-1,2,4-triazolo[1,5-c][1,3,5]benzoxadiazo-cine.

Gumus Mustafa Kemal MK Kansiz Sevgi S Dege Necmi N Kalibabchuk Valentina A VA

Acta crystallographica. Section E, Crystallographic communications 20180810 Pt 9

The title compound, C19H18N4O2, crystallizes with two independent mol-ecules in the asymmetric unit. The triazole ring is inclined to the benzene rings by 9.63 (13) and 87.37 (12)° in one mol-ecule, and by 4.46 (13) and 86.15 (11)° in the other. In the crystal, classical N-H⋯N hydrogen bonds, weak C-H⋯O hydrogen bonds and weak C-H⋯π inter-actions link the mol-ecules into a three-dimensional supra-molecular network. Hirshfeld surface analysis and two-di ...[more]

PMID: 30225101

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Crystal structure and Hirshfeld surface analysis of 7-eth-oxy-5-methyl-2-(pyridin-3-yl)-11,12-di-hydro-5,11-methano-[1,2,4]triazolo[1,5-c][1,3,5]benzoxadiazo-cine.

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