Abstract
In the title compound, C28H21N3O, the 1,2-di-hydro-pyridine ring of the 1,2,7,8-tetra-hydro-iso-quinoline ring system is planar as expected, while the cyclo-hexa-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 iso-quinoline ring system and the three phenyl rings are 81.69 (12), 82.45 (11) and 47.36 (10)°. In the crystal, mol-ecules 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 inter-action involving the phenyl H atoms. The role of the inter-molecular inter-actions 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.
Highlights
In the title compound, C28H21N3O, the 1,2-dihydropyridine ring of the 1,2,7,8tetrahydroisoquinoline ring system is planar as expected, while the cyclohexa1,3-diene ring has a twist-boat conformation, with Cremer–Pople parameters QT = 0.367 (2) A, = 117.3 (3) and ’ = 327.3 (4)
The crystal packing is dominated by C—HÁ Á Á 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 HÁ Á ÁH (46.0%), CÁ Á ÁH/ HÁ Á ÁC (35.1%) and NÁ Á ÁH/HÁ Á ÁN (10.5%) contacts
Summary
Considerable interest in organic and medicinal chemistry has been directed toward the synthesis of various biologically valuable nitrogen heterocycles (Mamedov et al, 2019; Naghiyev, 2019; Kerru et al, 2020). They are prevalent structural motifs in many compounds, having applications in coordination chemistry and material science (Zubkov et al, 2018; Mahmoudi et al, 2019; Velasquez et al, 2019). In the framework of our ongoing structural studies (Naghiyev et al, 2020a,b,c), we report the crystal structure and Hirshfeld surface analysis of the title compound, 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8tetrahydroisoquinoline-4-carbonitrile. Symmetry codes: (i) Àx þ 2; y þ 12; Àz þ 32; (ii) Àx þ 1; y À 12; Àz þ 32; (iii) Àx þ 32; Ày þ 1; z þ 12; (iv) x À 1; y; z; (v) x þ 1; y; z; (vi) Àx þ 32; Ày þ 1; z À 12
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