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TRUCTURE OF ORGANIC COMPOUNDS

Preparation, Characterisation and Crystal Structure Analysis of 3Methyl5phenyl1,2benzisoxazole 2oxide1 G. Anuradhaa*, G. Vasukia**, G. Laxminarasimhulub, and A. Veerareddyb a

Department of Physics, Kunthavai Naachiar Government Arts College(w)(Autonomous), Thanjavur, India b R&D Centre, Suven Life Sciences Ltd., Hyderabad, India email: *[email protected]; **[email protected] Received June 10, 2014

Abstract—The crystal structure of the compound 3methyl5phenyl1,2benzisoxazole 2oxide (C14H11NO2) (I) has been determined from single crystal Xray diffraction data. The title compound crystal lizes in the monoclinic space group P21/c, with a = 24.7186(15) Å, b = 12.2875(6) Å, c = 7.3697(5) Å, β = 91.483(3)°, V = 2237.6(2) Å3, Z = 8. The title compound is further characterized by TGA and mass spectra. There are two symmetry independent molecules in the asymmetric unit with no significant differences in bond lengths and angles between them. The crystal packing is stabilized by several C–H...O hydrogen bonds 2 and C–H...π interactions. The C–H⋅⋅⋅O hydrogen bonds form chains with C 2 (10) motifs. DOI: 10.1134/S1063774514060029

INTRODUCTION Benzoxazoles and benzimidazoles are nowadays of considerable technical and commercial importance due to their wide usage as drugs in medicine [1–3]. Since oxazole and its derivatives are used as building blocks for biochemicals and pharmaceuticals as well as for industrial applications, these have been of interest

to many researchers for many years. Interest in the potential medical applications of these compounds prompted us to continue our investigations on these derivatives with the preparation and structure deter mination of such compounds (Scheme 1). Herein, we report the crystal growth, thermo gravimetric analysis (TGA), mass spectra and crystal structure analysis of the title compound (I).

Preparation of 3methyl5phenyl1,2benzisoxazole2oxide:

13% NaOCL

OH

N OH

Aq. NaOH 0–10°C, 30 min

N O O

1(4Hydroxybiphenyl3yl) ethanone oxime C14H13NO2 Mol. Wt.: 227.25

3Methyl5phenyl benzo[d]isoxazole 2oxide C14H11NO2 Mol. Wt.: 225.24

Scheme 1. Preparation of the title compound (I).

EXPERIMENTAL Materials and measurements. All reagents were obtained commercially, were of the highest commercial quality and were used without further purification. Sol vents were freshly distilled before use. Melting points were determined in open capillaries and are uncor rected. The purity of the compound was routinely 1 The article is published in the original.

checked by HPLC. The compound was synthesized by a published method and the IR, 1H NMR and 13C NMR spectral data were reported [4]. The authentic ity of the compound has been established by these spectroscopic studies. The mass spectrum was recorded on a PerkinElmer mass spectrometer operating at 70 eV and the TGA plot (Fig. 1) of the crystal was recorded on a Perkin Elmer, Diamond TG/DTA ther mal analyzer under a N2 atmosphere at a heating rate of 10°C/min.

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