Acta Crystallographica Section C

Crystal Structure Communications

Volume 59, Part 11 (November 2003)

gg1187 scheme

Acta Cryst. (2003). C59, o641-o643 [doi:10.1107/S0108270103021309]

1-(4-Chlorophenylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene and 1-(4-chlorophenylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene

D. E. Lynch and I. McClenaghan

Abstract: Two chemical isomers of 3-nitrobenzotrifluoride, namely 1-(4-chlorophenylsulfanyl)-2-nitro-4-(trifluoromethyl)benzene, C₁₃H₇ClF₃NO₂S, (I), and 1-(4-chlorophenylsulfanyl)-4-nitro-2-(trifluoromethyl)benzene, C₁₃H₇ClF₃NO₂S, (II), have been prepared and their crystal structures determined with the specific purpose of forming a cocrystal of the two. The two compounds display a similar conformation, with dihedral angles between the benzene rings of 83.1 (1) and 76.2 (1)°, respectively, but (I) packs in P $\overline 1$ while (II) packs in P2₁/c, with C-HO interactions. No cocrystal could be formed, and it is suggested that the C-HO associations in (II) prevent intermolecular mixing and promote phase separation.

Online 22 October 2003


	Structure factor file (CIF format) (114.8 kbytes) Contains datablock I

	Structure factor file (CIF format) (156.2 kbytes) Contains datablock II

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