Crystal structure and Hirshfeld surface analysis of isopropyl 4-[2-fluoro-5-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylate

ArticleAçık Erişim

Özet

In the title compound, C23H25F4NO3, the 1,4-dihydropyridine ring adopts a distorted boat conformation, while the cyclohexene ring is almost showing a half-chair conformation. In the crystal, intermolecular N—H· · ·O hydrogen bonds connect the molecules into chains with graph-set motif C(6) parallel to the a-axis. These chains are linked together by C—H· · ·O and C—H· · ·F interactions, forming a three-dimensional network. In addition, C—H· · ·π interactions link the molecules into layers parallel to the (100) plane. A Hirshfeld surface analysis was performed to further investigate the intermolecular interactions. © 2023 International Union of Crystallography. All rights reserved.

Anahtar Kelimeler

RDL Kalıcı Bağlantı (PID)
https://rdlopen.rawdatalibrary.net/r/ebyu/12412Resmi atıflarda kullanılan kalıcı adres
DOI
https://doi.org/10.1107/s205698902300141xYayıncı resmi DOI adresi
Tam Kayıt
AlanDeğerDil
dc.contributor.authorYıldırım, Sema Öztürk
dc.contributor.authorAkkurt, Mehmet
dc.contributor.authorÇetin, Gökalp
dc.contributor.authorŞimşek, Rahime
dc.contributor.authorButcher, Ray J.
dc.contributor.authorBhattarai, Ajaya
dc.date.accessioned2026-10-18T20:27:19.031216494Z
dc.date.available2026-10-18T20:27:19.031216494Z
dc.date.issued2023
dc.description.abstractIn the title compound, C23H25F4NO3, the 1,4-dihydropyridine ring adopts a distorted boat conformation, while the cyclohexene ring is almost showing a half-chair conformation. In the crystal, intermolecular N—H· · ·O hydrogen bonds connect the molecules into chains with graph-set motif C(6) parallel to the a-axis. These chains are linked together by C—H· · ·O and C—H· · ·F interactions, forming a three-dimensional network. In addition, C—H· · ·π interactions link the molecules into layers parallel to the (100) plane. A Hirshfeld surface analysis was performed to further investigate the intermolecular interactions. © 2023 International Union of Crystallography. All rights reserved.
dc.description.sponsorshipAuthors\u2019 contributions are as follows. Conceptualization, RS and SOY; methodology, RS and GC; investigation, RS and SOY; writing (original draft), GC and MA writing (review and editing of the manuscript), RS and SOY; crystal data production and validation, RJB and SOY; visualization, MA; funding acquisition, RJB; resources, AB, RJB and RS. RJB is grateful for funding from NSF (award 1205608) and to the Partnership for Reduced Dimensional Materials for partial funding of this research, to Howard University Nanoscience Facility for access to liquid nitrogen, and the NSF\u2013MRI program (grant No. CHE0619278) for funds to purchase the X-ray diffractometer. This study was supported by the Hacettepe University Scientific Research Unit (project No. THD-2020\u201318806).
dc.identifier.doi10.1107/s205698902300141x
dc.identifier.endpage191
dc.identifier.issn2056-9890
dc.identifier.issuePt 3
dc.identifier.pmcidPMC9993909
dc.identifier.pmid36909987
dc.identifier.scopus2-s2.0-85159608575
dc.identifier.startpage187
dc.identifier.urihttps://rdlopen.rawdatalibrary.net/r/ebyu/12412
dc.identifier.volume79
dc.language.isoen
dc.publisherInternational Union of Crystallography
dc.relation.ispartofActa Crystallographica Section E: Crystallographic Communications
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subject1,4-dihydropyridine ring
dc.subjectcrystal structure
dc.subjectcyclohexene ring
dc.subjectHirshfeld surface analysis
dc.subjectquinoline ring system
dc.subjectvan der Waals interactions
dc.titleCrystal structure and Hirshfeld surface analysis of isopropyl 4-[2-fluoro-5-(trifluoromethyl)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylate
dc.typeArticle
dspace.entity.typePublication
rdl.citation.scopus5
rdl.departmentDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Erzincan Binali Yıldırım University, 24100 Erzincan, Türkiye.
rdl.oa.statusgold
rdl.source.indexSCOPUS
rdl.source.indexPUBMED