Synthesis, Crystal Structure and Theoretical Characterization of (3R, 4R, 6S)-3,6-Dihydroxy-1-Menthene Isolated from Echinophora Tenuifolia
[ X ]
Tarih
2016
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Gazi Univ
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In the title compound, C10H18O2, the cyclohexene ring adopts a half-chair conformation. In the crystal strcuture, weak inter(sic)molecular O-H center dot center dot center dot O hydrogen bonds connect the adjacent molecules, forming edge-fused R23(8) ring motifs, into the hollow columns parallel to the b-axis direction. The crystal packing is governed only by van der Waals inter(sic)actions. There is no further C-H center dot center dot center dot pi and pi-pi interactions. The H atom in one of two hydroxyl groups was found to be disordered over two sites. The occupancy factors of the two sites were refined to 0.52 (2) and 0.48 (2). Semi-empirical PM3 quantum chemical calculations are in satisfactory agreement with the results of the X-ray structure analysis.
Açıklama
Anahtar Kelimeler
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
Kaynak
Gazi University Journal of Science
WoS Q Değeri
N/A
Scopus Q Değeri
Q2
Cilt
29
Sayı
4
