Ünver, H.Arpaci, O.T.Zengin, D.M.Durlu, T.N.2020-06-252020-06-252002closedAccess0022-28601872-8014https://doi.org/10.1016/S0022-2860(01)00975-9https://hdl.handle.net/20.500.12587/3002Unver, Huseyin/0000-0003-3968-4385; temiz arpaci, ozlem/0000-0001-6221-53475-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.eninfo:eu-repo/semantics/closedAccesscrystal structurespectroscopyantibacterialantifungalconformation analysesArticle6091-320521210.1016/S0022-2860(01)00975-92-s2.0-0037198466Q1WOS:000174845700025Q3