Crystal structure, spectroscopic studies and conformational analyses of 5-chloro-6-nitro-2-cyclohexylmethylbenzoxazole
Yükleniyor...
Tarih
2002
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Science Bv
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole (1) (C14H15O3N2Cl) has been studied by using an elemental analysis, IR, 5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole (1) ( H-1 NMR, X-ray analysis and AMI semi-empirical quantum mechanical methods. It crystallizes in the monoclinic space group P2(1)/c with a = 8.6844(1), b = 5.7169(1), c = 28.8156(1) Angstrom, beta = 92.063(1)degrees, V= 1429.70(3) Angstrom(3), Z = 4, D-c 1.369 g cm(-3), mu(Mo K-alpha) = 0.276 mm(-1) and F(000) = 616. The structure was solved by direct methods and refined to R = 0.0542 for 953 reflections [I > 2sigma-(I)]. The title compound is not planar. Minimum energy conformations from AM1 were calculated as a function of theta(1)(O1-C7-C8-C9), theta(2)(N2-C7-C8-C9), theta3(C7-C8-C9-C10) and theta4(C7-C8-C9-C14) varied every 5degrees. The optimized geometry of the crystal structure corresponding to the non-planar conformation is the most stable conformation in all calculations. (C) 2002 Elsevier Science B.V. All rights reserved.
Açıklama
Unver, Huseyin/0000-0003-3968-4385; temiz arpaci, ozlem/0000-0001-6221-5347
Anahtar Kelimeler
crystal structure, spectroscopy, antibacterial, antifungal, conformation analyses
Kaynak
Journal Of Molecular Structure
WoS Q Değeri
Q3
Scopus Q Değeri
Q1
Cilt
609
Sayı
1-3
Künye
closedAccess
