Acta Crystallographica Section C

Crystal Structure Communications

Volume 69, Part 4 (April 2013)

organic compounds

Acta Cryst. (2013). C69, 412-415    [ doi:10.1107/S0108270113004812 ]

Isomorphous methyl- and chloro-substituted small heterocyclic analogues obeying the chlorine-methyl (Cl-Me) exchange rule

V. Rajni Swamy, P. Müller, N. Srinivasan, S. Perumal and R. V. Krishnakumar

Abstract: The two new isomorphous structures [3-methyl-4-(4-methyl­phen­yl)-1-phenyl-6-trifluoro­methyl-1H-pyrazolo­[3,4-b]pyri­din-5-yl](thio­phen-2-yl)methanone, C26H18F3N3OS, (I), and [4-(4-chloro­phen­yl)-3-methyl-1-phenyl-6-trifluoro­methyl-1H-pyrazolo­[3,4-b]pyridin-5-yl](thio­phen-2-yl)methanone, C25H15ClF3N3OS, (II), are shown to obey the chlorine-methyl exchange rule. Both structures show extensive disorder, treatment of which greatly improves the quality of the description of the structures. In addition, it is worth noting that the presence of extensive disorder may make it difficult to detect the isomorphism automatically during data-mining procedures (such as searches of the Cambridge Structural Database).

Formula: C26H18F3N3OS and C25H15ClF3N3OS

hkldisplay filedownload file

Structure factor file (CIF format) (320.9 kbytes)
[ doi:10.1107/S0108270113004812/tp3020Isup2.hkl ]
Contains datablock I

hkldisplay filedownload file

Structure factor file (CIF format) (259.4 kbytes)
[ doi:10.1107/S0108270113004812/tp3020IIsup3.hkl ]
Contains datablock II


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