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4-(4-Methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5(4H)-one

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Abstract

4-(4-Methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]-1H-1,2,4-triazol-5(4H)-one 4-(4-Methoxyphenyl)-3-[2-(2-methoxy- phenyl)ethyl]-1H-1,2,4-triazol-5(4H)-one Muhammad Hanif,a Ghulam Qadeer,a* Nasim Hasan Rama,a Javeed Akhtarb and Madeleine Helliwellb aDepartment of Chemistry, Quaid-i-Azam University, Islamabad 45320, Pakistan, and bThe Manchester Materials Science Centre and Department of Chemistry, University of Manchester, Oxford Road, Manchester M13 9PL, England Correspondence e-mail: [email protected] Received 11 January 2009; accepted 22 January 2009 Key indicators: single-crystal X-ray study; T = 100 K; mean �(C–C) = 0.002 A˚; R factor = 0.032; wR factor = 0.083; data-to-parameter ratio = 14.7. The title compound, C18H19N3O3, is a biologically active triazole derivative. The five-membered ring is oriented with respect to the six-membered rings at dihedral angles of 51.59 (4) and 61.37 (4)�. The crystal structure is stabilized by intermolecular N—H� � �O hydrogen-bond interactions between centrosymmetrically related molecules [the dihedral angle between the benzene rings is 47.44 (5)�]. Related literature For the biological activities of triazole derivatives, see: Demirbas et al. (2002); Holla et al. (1998); Omar et al. (1986); Paulvannan et al. (2000); Turan-Zitouni et al. (1999); Kritsa- nida et al. (2002). For related structures, see: O¨ztu¨rk et al. (2004a,b). For hydrogen-bond graph-set terminology, see: Bernstein et al. (1995); Etter (1990). Experimental Crystal data C18H19N3O3 Mr = 325.36 Monoclinic, P21=c a = 12.5396 (19) A˚ b = 9.1840 (14) A˚ c = 14.041 (2) A˚ � = 96.613 (3)� V = 1606.3 (4) A˚3 Z = 4 Mo K� radiation � = 0.09 mm�1 T = 100 (2) K 0.50 � 0.50 � 0.50 mm Data collection Bruker SMART CCD area-detector diffractometer Absorption correction: none 8654 measured reflections 3278 independent reflections 2631 reflections with I > 2�(I) Rint = 0.031 Refinement R[F 2 > 2�(F 2)] = 0.032 wR(F 2) = 0.083 S = 1.01

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