DSpace Arşivi :: by Yazar "Arpaci, O.T." değerine göre listeleniyor

Listeleniyor 1 - 1 / 1

Crystal structure, spectroscopic studies and conformational analyses of 5-chloro-6-nitro-2-cyclohexylmethylbenzoxazole
(Elsevier Science Bv, 2002) Ünver, H.; Arpaci, O.T.; Zengin, D.M.; Durlu, T.N.
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.