Yıldırım Sema Öztürk, Akkurt Mehmet, Pehlivanlar Ezgi, Çetin Gökalp, Şimşek Rahime, Butcher Ray J, Bhattarai Ajaya
Department of Physics, Faculty of Science, Eskisehir Technical University, Yunus Emre Campus 26470 Eskisehir, Türkiye.
Department of Physics, Faculty of Science, Erciyes University, 38039 Kayseri, Türkiye.
Acta Crystallogr E Crystallogr Commun. 2024 Feb 8;80(Pt 3):281-288. doi: 10.1107/S2056989024001233. eCollection 2024 Mar 1.
The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (CHFNO), (), crystallizes in the monoclinic space group 2/ with = 8, while isopropyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carb-oxyl-ate, (CHFNO), () and -butyl 4-[4-(di-fluoro-meth-oxy)phen-yl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexa-hydro-quinoline-3-carboxyl-ate, (CHFNO), () crystallize in the ortho-rhom-bic space group with = 8. In the crystal structure of (), mol-ecules are linked by N-H⋯O and C-H⋯O inter-actions, forming a tri-periodic network, while mol-ecules of () and () are linked by N-H⋯O, C-H⋯F and C-H⋯π inter-actions, forming layers parallel to (002). The cohesion of the mol-ecular packing is ensured by van der Waals forces between these layers. In (), the atoms of the 4-di-fluoro-meth-oxy-phenyl group are disordered over two sets of sites in a 0.647 (3): 0.353 (3) ratio. In (), the atoms of the dimethyl group attached to the cyclo-hexane ring, and the two carbon atoms of the cyclo-hexane ring are disordered over two sets of sites in a 0.646 (3):0.354 (3) ratio.
报道了三种类似化合物的晶体结构和 Hirshfeld 表面分析。4-[4-(二氟甲氧基)苯基]-2,7,7-三甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸甲酯,(CHFNO),(),结晶于单斜空间群 2/,= 8,而 4-[4-(二氟甲氧基)苯基]-2,6,6-三甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸异丙酯,(CHFNO),() 和 4-[4-(二氟甲氧基)苯基]-2,6,6-三甲基-5-氧代-1,4,5,6,7,8-六氢喹啉-3-羧酸丁酯,(CHFNO),() 结晶于正交空间群,= 8。在()的晶体结构中,分子通过 N-H⋯O 和 C-H⋯O 相互作用连接,形成三周期网络,而()和()的分子通过 N-H⋯O、C-H⋯F 和 C-H⋯π 相互作用连接,形成平行于(002)的层。这些层之间的范德华力确保了分子堆积的内聚力。在()中,4-二氟甲氧基苯基的原子在两组位置上无序分布,比例为 0.647 (3): 0.353 (3)。在()中,连接到环己烷环的二甲基的原子以及环己烷环的两个碳原子在两组位置上无序分布,比例为 0.646 (3):0.354 (3)。