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
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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.
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https://rdlopen.rawdatalibrary.net/r/ebyu/12412Resmi atıflarda kullanılan kalıcı adresTam Kayıt
| Alan | Değer | Dil |
|---|---|---|
| dc.contributor.author | Yıldırım, Sema Öztürk | |
| dc.contributor.author | Akkurt, Mehmet | |
| dc.contributor.author | Çetin, Gökalp | |
| dc.contributor.author | Şimşek, Rahime | |
| dc.contributor.author | Butcher, Ray J. | |
| dc.contributor.author | Bhattarai, Ajaya | |
| dc.date.accessioned | 2026-10-18T20:27:19.031216494Z | |
| dc.date.available | 2026-10-18T20:27:19.031216494Z | |
| dc.date.issued | 2023 | |
| dc.description.abstract | 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. | |
| dc.description.sponsorship | Authors\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.doi | 10.1107/s205698902300141x | |
| dc.identifier.endpage | 191 | |
| dc.identifier.issn | 2056-9890 | |
| dc.identifier.issue | Pt 3 | |
| dc.identifier.pmcid | PMC9993909 | |
| dc.identifier.pmid | 36909987 | |
| dc.identifier.scopus | 2-s2.0-85159608575 | |
| dc.identifier.startpage | 187 | |
| dc.identifier.uri | https://rdlopen.rawdatalibrary.net/r/ebyu/12412 | |
| dc.identifier.volume | 79 | |
| dc.language.iso | en | |
| dc.publisher | International Union of Crystallography | |
| dc.relation.ispartof | Acta Crystallographica Section E: Crystallographic Communications | |
| dc.rights | info:eu-repo/semantics/openAccess | |
| dc.subject | 1,4-dihydropyridine ring | |
| dc.subject | crystal structure | |
| dc.subject | cyclohexene ring | |
| dc.subject | Hirshfeld surface analysis | |
| dc.subject | quinoline ring system | |
| dc.subject | van der Waals interactions | |
| dc.title | 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 | |
| dc.type | Article | |
| dspace.entity.type | Publication | |
| rdl.citation.scopus | 5 | |
| rdl.department | Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Erzincan Binali Yıldırım University, 24100 Erzincan, Türkiye. | |
| rdl.oa.status | gold | |
| rdl.source.index | SCOPUS | |
| rdl.source.index | PUBMED |
