Acta Crystallographica Section C

Crystal Structure Communications

Volume 60, Part 1 (January 2004)

Acta Cryst. (2004). C60, o1-o5 [doi:10.1107/S0108270103025150]

Four trifluoromethylnitrobenzene analogues

D. E. Lynch and I. McClenaghan

Abstract: The crystal structures of four trifluoromethylnitrobenzene analogues (CF₃)C₆H₃(NO₂)[C₄H₈N₂]R (where C₄H₈N₂ is piperazinyl and R is ethyl carboxylate, CO₂C₂H₅, or phenyl, C₆H₅), have been determined, and their conformations and packing arrangements are compared. The four compounds are ethyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate, (I), and ethyl 4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate, (II), both C₁₄H₁₆F₃N₃O₄, and 1-[4-nitro-2-(trifluoromethyl)phenyl]-4-phenylpiperazine, (III), and 1-[2-nitro-4-(trifluoromethyl)phenyl]-4-phenylpiperazine, (IV), both C₁₇H₁₆F₃N₃O₂. All molecules adopt a rod-like conformation, while the asymmetric units of (II) and (IV) contain two unique molecules that pack as monodirectional pairs. All molecules pack with C-HO/F close contacts to all but one of the O atoms and to five of the 18 F atoms.

Formula: C₁₄H₁₆F₃N₃O₄ and C₁₇H₁₆F₃N₃O₂

Online 6 December 2003


	Structure factor file (CIF format) (172.1 kbytes) Contains datablock I

	Structure factor file (CIF format) (262.6 kbytes) Contains datablock II

	Structure factor file (CIF format) (183.1 kbytes) Contains datablock III

	Structure factor file (CIF format) (277.4 kbytes) Contains datablock IV

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