title: Crystal structure of [4-(2-meth-oxy-phen-yl)-3-methyl-1-phenyl-6-tri-fluoro-methyl-1H-pyrazolo-[3,4-b]pyridin-5-yl](thio-phen-2-yl)methanone.
abstract: The title compound, C26H18F3N3O2S, a 2-meth-oxy-substituted derivative, is closely related to its 4-methyl- and 4-chloro-substituted analogues and yet displays no structural relationships with them. The thio-phene ring is disorder free and the -CF3 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 thio-phene ring is -69.6 (2)° (gauche) in the title compound, whereas it is anti-clinal 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 thio-phene ring facilitates one of its ring C atoms to participate in the lone inter-molecular C-H⋯O hydrogen bond present in the crystal, leading to a characteristic C(5) chain graph-set motif linking mol-ecules related through glides along [010]. An intra-moleculr C-H⋯N hydrogen bond also occurs.
authors.affiliation: Department of Physics, Thiagarajar College, Madurai 625 009, India.
authors.forename: V
authors.initials: V
authors.lastname: Rajni Swamy
authors.affiliation: School of Chemistry, Madurai Kamaraj University, Madurai 625 021, India.
authors.forename: P
authors.initials: P
authors.lastname: Gunasekaran
authors.affiliation: Department of Physics, Thiagarajar College, Madurai 625 009, India.
authors.forename: R V
authors.initials: RV
authors.lastname: Krishnakumar
authors.affiliation: Department of Physics, Thiagarajar College, Madurai 625 009, India.
authors.forename: N
authors.initials: N
authors.lastname: Srinivasan
authors.affiliation: X-Ray Diffraction Facility, MIT Department of Chemistry, 77 Massachusetts Avenue, Building 2, Room 325, Cambridge, MA, 02139-4307, USA.
authors.forename: P
authors.initials: P
authors.lastname: Müller
keywords: 1H-pyrazolo­[3,4-b]pyridine; crystal structure; hydrogen bonding graph-set analysis