Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetrahydroisoquinoline-4-carbonitrile

In the title compound, C28H21N3O, the 1,2-dihydropyridine ring of the 1,2,7,8-tetrahydroisoquinoline ring system is planar as expected, while the cyclohexa-1,3-diene ring has a twist-boat conformation, with Cremer-Pople parameters Q T = 0.367(2)A, θ = 117.3(3)° and φ = 327.3(4)°. The dihedral angles between the best planes through the isoquinoline ring system and the three phenyl rings are 81.69(12), 82.45(11) and 47.36(10)°. In the crystal, molecules are linked via N - H⋯O and C - H⋯N hydrogen bonds, forming a three-dimensional network. Furthermore, the crystal packing is dominated by C - H⋯π bonds with a strong interaction involving the phenyl H atoms. The role of the intermolecular interactions in the crystal packing was clarified using Hirshfeld surface analysis, and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (46.0%), C⋯H/H⋯C (35.1%) and N⋯H/H⋯N (10.5%) contacts. © 2021.

Authors
Naghiyev F.N.1 , Grishina M.M. 2 , Khrustalev V.N. 2, 3 , Khalilov A.N.1, 4 , Akkurt M.5 , Akobirshoeva A.A.6 , Mamedov I.G.1
Publisher
International Union of Crystallography
Language
English
Pages
195-199
Status
Published
Volume
77
Year
2021
Organizations
  • 1 Department of Chemistry, Baku State University, Z. Khalilov str. 23, Baku, Az, 1148, Azerbaijan
  • 2 Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St.6, Moscow, 117198, Russian Federation
  • 3 N. D. Zelinsky Institute of Organic Chemistry Ras, Leninsky Prosp. 47, Moscow, 119991, Russian Federation
  • 4 Composite Materials Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, Baku, Az 1063, Azerbaijan
  • 5 Department of Physics, Faculty of Sciences, Erciyes University, Kayseri, 38039, Turkey
  • 6 Acad. Sci. Republ. Tadzhikistan, Kh. Yu. Yusufbekov Pamir Biol. Inst., 1 Kholdorova St, Khorog, Gbao, 736002, Tajikistan
Keywords
1; 2; 7; 8-tetrahydroisoquinoline ring system; crystal structure; cyclocondensation product; Hirshfeld surface analysis
Date of creation
20.04.2021
Date of change
20.04.2021
Short link
https://repository.rudn.ru/en/records/article/record/71928/
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