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Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra-hydro-iso-quinoline-4-carbo-nitrile.

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, ? = 117.3?(3)° and ? = 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?? 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.

SUBMITTER: Naghiyev FN 

PROVIDER: S-EPMC7869549 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 3-amino-1-oxo-2,6,8-triphenyl-1,2,7,8-tetra-hydro-iso-quinoline-4-carbo-nitrile.

Naghiyev Farid N FN   Grishina Maria M MM   Khrustalev Victor N VN   Khalilov Ali N AN   Akkurt Mehmet M   Akobirshoeva Anzurat A AA   Mamedov İbrahim G İG  

Acta crystallographica. Section E, Crystallographic communications 20210129 Pt 2

In the title compound, C<sub>28</sub>H<sub>21</sub>N<sub>3</sub>O, 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 <i>Q</i> <sub>T</sub> = 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 th  ...[more]

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