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-hexahydroquinoline-3-carboxylate
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...
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2023-03-01
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| Series: | Acta Crystallographica Section E: Crystallographic Communications |
| Subjects: | |
| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S205698902300141X |
| _version_ | 1811158130185207808 |
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| author | Sema Öztürk Yıldırım Mehmet Akkurt Gökalp Çetin Rahime Şimşek Ray J. Butcher Ajaya Bhattarai |
| author_facet | Sema Öztürk Yıldırım Mehmet Akkurt Gökalp Çetin Rahime Şimşek Ray J. Butcher Ajaya Bhattarai |
| author_sort | Sema Öztürk Yıldırım |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-10T05:18:08Z |
| format | Article |
| id | doaj.art-6994b11876814053bc3e7e34e8c82c34 |
| institution | Directory Open Access Journal |
| issn | 2056-9890 |
| language | English |
| last_indexed | 2024-04-10T05:18:08Z |
| publishDate | 2023-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | Acta Crystallographica Section E: Crystallographic Communications |
| spelling | doaj.art-6994b11876814053bc3e7e34e8c82c342023-03-08T12:49:03ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902023-03-0179318719110.1107/S205698902300141Xtx2062Crystal 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-hexahydroquinoline-3-carboxylateSema Öztürk Yıldırım0Mehmet Akkurt1Gökalp Çetin2Rahime Şimşek3Ray J. Butcher4Ajaya Bhattarai5Department of Physics, Faculty of Science, Eskisehir Technical University, Yunus Emre Campus 26470 Eskisehir, TürkiyeDepartment of Physics, Faculty of Science, Erciyes University, 38039 Kayseri, TürkiyeDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Erzincan Binali Yıldırım University, 24100 Erzincan, TürkiyeDepartment of Pharmaceutical Chemistry, Faculty of Pharmacy, Hacettepe University, 06100 Sıhhiye-Ankara, TürkiyeDepartment of Chemistry, Howard University, Washington DC 20059, USADepartment of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, NepalIn 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.http://scripts.iucr.org/cgi-bin/paper?S205698902300141Xcrystal structure1,4-dihydropyridine ringcyclohexene ringquinoline ring systemvan der waals interactionshirshfeld surface analysis |
| spellingShingle | Sema Öztürk Yıldırım Mehmet Akkurt Gökalp Çetin Rahime Şimşek Ray J. Butcher Ajaya Bhattarai 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-hexahydroquinoline-3-carboxylate Acta Crystallographica Section E: Crystallographic Communications crystal structure 1,4-dihydropyridine ring cyclohexene ring quinoline ring system van der waals interactions hirshfeld surface analysis |
| 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-hexahydroquinoline-3-carboxylate |
| title_full | 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-hexahydroquinoline-3-carboxylate |
| title_fullStr | 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-hexahydroquinoline-3-carboxylate |
| title_full_unstemmed | 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-hexahydroquinoline-3-carboxylate |
| title_short | 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-hexahydroquinoline-3-carboxylate |
| title_sort | 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 hexahydroquinoline 3 carboxylate |
| topic | crystal structure 1,4-dihydropyridine ring cyclohexene ring quinoline ring system van der waals interactions hirshfeld surface analysis |
| url | http://scripts.iucr.org/cgi-bin/paper?S205698902300141X |
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