Crystal structure of [4-(2-methoxyphenyl)-3-methyl-1-phenyl-6-trifluoromethyl-1H-pyrazolo[3,4-b]pyridin-5-yl](thiophen-2-yl)methanone
Name
Swamy-2014-Crystal structure of.pdf
Size
493.53 KB
Format
Adobe PDF
Checksum (MD5)
0e3298570e231f06152854d57bbbdfe3
Author(s)
Rajni Swamy, V.
Gunasekaran, P.
Krishnakumar, R. V.
Srinivasan, N.
Mueller, Peter
Date Issued
August 2014
Journal
Acta Crystallographica Section E Structure Reports Online
Publisher
International Union of Crystallography (IUCr)
Citation
Rajni Swamy, V., P. Gunasekaran, R. V. Krishnakumar, N. Srinivasan, and P. Müller. “ Crystal Structure of [4-(2-Methoxyphenyl)-3-Methyl-1-Phenyl-6-Trifluoromethyl-1H-Pyrazolo[3,4-b]pyridin-5-Yl](thiophen-2-Yl)methanone.” Acta Cryst E 70, no. 9 (August 6, 2014): o974–o975. © International Union of Crystallography
Version
Final published version
Abstract
The title compound, C[subscript 26]H[subscript 18]F[subscript 3]N[subscript 3]O[subscript 2]S, a 2-methoxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thiophene ring is disorder free and the -CF[subscript 3] group exhibits disorder, respectively, in contrast and similar to that observed in the 4-methyl- and 4-chloro-substituted derivatives. The torsion angle which defines the twist of the thiophene ring is -69.6 (2)° (gauche) in the title compound, whereas it is anticlinal in the 4-methyl- and 4-chloro-substituted derivatives, with respective values of 99.9 (2) and 99.3 (2)°. The absence of disorder in the thiophene ring facilitates one of its ring C atoms to participate in the lone intermolecular C-H...O hydrogen bond present in the crystal, leading to a characteristic C(5) chain graph-set motif linking molecules related through glides along [010]. An intramoleculr C-H...N hydrogen bond also occurs.
MIT Department
Massachusetts Institute of Technology. Department of Chemistry
Terms of Use
Creative Commons Attribution
Persistent DSpace Link
DOI of Published Version
https://doi.org/10.1107/S1600536814017437
