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、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-羧酸异丙酯和四氟喹啉的合成、表征、晶体结构和希尔施菲尔德表面分析

S. Ö. Yıldırım, M. Akkurt, Ezgi Pehlivanlar, Gökalp Çetin, R. Şimşek, R. Butcher, Ajaya Bhattarai
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引用次数: 0

摘要

报告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 (C21H23F2NO4) (I)在 Z = 8 的单斜空间群 C2/c 中结晶,而 4-[4-(二氟甲氧基)苯基]-2,6,6-三甲基-5-氧代-1、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(C23H27F2NO4),(II) 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-羧酸叔丁酯(C24H29F2NO4),(III) 在 Z = 8 的正方空间群 Pbca 中结晶。在(I)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(II)和(III)的分子则通过 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 (I) 中,4-二氟甲氧基苯基原子以 0.647 (3):0.353 (3) 的比例。在(III)中,环己烷环上的二甲基原子和环己烷环上的两个碳原子以 0.646 (3):0.354 (3) 的比例在两组位点上无序排列。
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Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and t
The crystal structures and Hirshfeld surface analyses of three similar compounds are reported. Methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C21H23F2NO4), (I), crystallizes in the monoclinic space group C2/c with Z = 8, while isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C23H27F2NO4), (II) and tert-butyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, (C24H29F2NO4), (III) crystallize in the orthorhombic space group Pbca with Z = 8. In the crystal structure of (I), molecules are linked by N—H...O and C—H...O interactions, forming a tri-periodic network, while molecules of (II) and (III) are linked by N—H...O, C—H...F and C—H...π interactions, forming layers parallel to (002). The cohesion of the molecular packing is ensured by van der Waals forces between these layers. In (I), the atoms of the 4-difluoromethoxyphenyl group are disordered over two sets of sites in a 0.647 (3): 0.353 (3) ratio. In (III), the atoms of the dimethyl group attached to the cyclohexane ring, and the two carbon atoms of the cyclohexane ring are disordered over two sets of sites in a 0.646 (3):0.354 (3) ratio.
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Syntheses, characterizations, crystal structures and Hirshfeld surface analyses of methyl 4-[4-(difluoromethoxy)phenyl]-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate, isopropyl 4-[4-(difluoromethoxy)phenyl]-2,6,6-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate and t [4-(2-Aminoethyl)morpholine-κ2 N,N′]dibromidocadmium(II): synthesis, crystal structure and Hirshfeld surface analysis Synthesis and crystal structure of the adduct between 2-pyridylselenyl chloride and isobutyronitrile Structural characterization of a new samarium–sodium heterometallic coordination polymer
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