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Synthesis, characterization, crystal structure and Hirshfeld surface analysis of isobutyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

Authors :
Sema Öztürk Yıldırım
Mehmet Akkurt
Gökalp Çetin
Rahime Şimşek
Ray J. Butcher
Ajaya Bhattarai
Source :
Acta Crystallographica Section E: Crystallographic Communications, Vol 79, Iss 12, Pp 1132-1136 (2023)
Publication Year :
2023
Publisher :
International Union of Crystallography, 2023.

Abstract

In the title compound, C24H29F2NO4, which crystallizes in the orthorhombic Pca21 space group with Z = 4, the 1,4-dihydropyridine ring adopts a distorted boat conformation, while the cyclohexene ring is in a distorted half-chair conformation. In the crystal, the molecules are linked by N—H...O and C—H...O interactions, forming supramolecular chains parallel to the a axis. These chains pack with C—H...π interactions between them, forming layers parallel to the (010) plane. The cohesion of the crystal structure is ensured by van der Waals interactions between these layers. Hirshfeld surface analysis shows the major contributions to the crystal packing are from H...H (56.9%), F...H/H...F (15.7%), O...H/H...O (13.7%) and C...H/H...C (9.5%) contacts.

Details

Language :
English
ISSN :
20569890
Volume :
79
Issue :
12
Database :
Directory of Open Access Journals
Journal :
Acta Crystallographica Section E: Crystallographic Communications
Publication Type :
Academic Journal
Accession number :
edsdoj.0d128795fc4c447b97274b1b7065e0fd
Document Type :
article
Full Text :
https://doi.org/10.1107/S2056989023009623