H. Ünver, Ö. Arpaci, D. M. Zengin
May 30, 2002
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Journal
Journal of Molecular Structure
Abstract
Abstract 5-Chloro-6-nitro-2-cyclohexylmethylbenzoxazole ( 1 ) (C 14 H 15 O 3 N 2 Cl) has been studied by using an elemental analysis, IR, 1 H NMR, X-ray analysis and AM1 semi-empirical quantum mechanical methods. It crystallizes in the monoclinic space group P 2 1 / c with a =8.6844(1), b =5.7169(1), c=28.8156(1) A , β =92.063(1)°, V=1429.70(3) A 3 , Z =4, D c =1.369 g cm −3 , μ( Mo K α )=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 >2 σ ( I )]. The title compound is not planar. Minimum energy conformations from AM1 were calculated as a function of θ 1 (O1–C7–C8–C9), θ 2 (N2–C7–C8–C9), θ 3 (C7–C8–C9–C10) and θ 4 (C7–C8–C9–C14) varied every 5°. The optimized geometry of the crystal structure corresponding to the non-planar conformation is the most stable conformation in all calculations.