Synthesis, Crystal Structure and Theoretical Characterization of (3R, 4R, 6S)-3,6-Dihydroxy-1- Menthene Isolated from Echinophora Tenuifolia

Authors : İsmail ÇELİK, Cem Cüneyt ERSANLI, Mehmet AKKURT, Hüseyin AKŞİT, Ramazan ERENLER

Pages : 953-957

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Publication Date : 2016-12-19

Article Type : Research Paper

Abstract :In the title compound, C 10 H 18 O 2 , the cyclohexene ring adopts a half-chair conformation. In the crystal strcuture, weak inter­molecular O—H . . . O hydrogen bonds connect the adjacent molecules, forming edge-fused R 2 3 insert ignore into journalissuearticles values(8); ring motifs, into the hollow columns parallel to the b-axis direction. The crystal packing is governed only by van der Waals inter­actions. There is further no exist C—H···π and π-π interactions. The H atom in the one of two hydroxyl groups was found to be disordered over two site. The occupancy factors of the two sites were refined to 0.52 insert ignore into journalissuearticles values(2); and 0.48 insert ignore into journalissuearticles values(2);. Semi-empirical PM3 quantum chemical calculations are in satisfactory agreement with the results of the X-ray structure analysis.
Keywords : crystal structure, cyclohexene ring, 2 methyl 5 propan 2 yl, cyclohex 2 ene 1, 4 diol, semi empirical PM3 quantum chemical calculations, HOMO and LUMO energy levels