Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chlorophenyl)-4-cyano-6-hydroxy-1,6-dimethyl-5,6,7,8-tetrahydroisoquinolin-3-yl]sulfanyl}- N -(4-chlorophenyl)acetamide

In the title molecule, C 28 H 25 Cl 2 N 3 O 3 S, the heterocyclic portion of the tetrahydroisoquinoline unit is planar while the cyclohexene ring adopts a twist-boat conformation. The two 4-chlorophenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away fr...

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Veröffentlicht in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2021-05, Vol.77 (5), p.527-531
Hauptverfasser: Akkurt, Mehmet, Marae, Islam S., Mague, Joel T., Mohamed, Shaaban K., Bakhite, Etify A., Al-Waleedy, Safiyyah A. H.
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Sprache:eng
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Zusammenfassung:In the title molecule, C 28 H 25 Cl 2 N 3 O 3 S, the heterocyclic portion of the tetrahydroisoquinoline unit is planar while the cyclohexene ring adopts a twist-boat conformation. The two 4-chlorophenyl groups extend away from one side of this unit while the hydroxyl and acetyl groups extend away from the opposite side and form an intramolecular O—H...O hydrogen bond. The crystal packing consists of layers parallel to the bc plane. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions to the crystal packing are from H...H (37.3%), Cl...H/H...Cl (17.6%), O...H/H...O (11.1%), C...H/H...C (10.9%) and N...H/H...N (9.7%) interactions.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989021003674