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 QT = 0.367 (2) A, θ = 117.3 (3)° and φ = 327.3 (4)°. The dihedral ang...

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Bibliographic Details
Main Authors: Farid N. Naghiyev, Maria M. Grishina, Victor N. Khrustalev, Ali N. Khalilov, Mehmet Akkurt, Anzurat A. Akobirshoeva, İbrahim G. Mamedov
Format: Article
Language:English
Published: International Union of Crystallography 2021-02-01
Series:Acta Crystallographica Section E: Crystallographic Communications
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Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989021000785
Description
Summary: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 QT = 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.
ISSN:2056-9890