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Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.

ABSTRACT: In the title compound, C17H17N5, the dihedral angle between the 1H-pyrazolo-[3,4-b]pyridine ring system (r.m.s. deviation = 0.001?Å) and the attached phenyl group is 2.56?(6)°. The propyl-amino side chain has a contorted conformation [Car-N-C-C = -77.97?(16)° and N-C-C-C = -57.37?(17)°]. An intra-molecular C-H?N inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds generate R 2 (2)(12) loops. Aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.5726?(8)?Å] are also observed.

SUBMITTER: Jasinski JP 

PROVIDER: S-EPMC4647426 | biostudies-literature | 2015 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 3-methyl-1-phenyl-6-propyl-amino-1H-pyrazolo[3,4-b]pyridine-5-carbo-nitrile.

Jasinski Jerry P JP   Akkurt Mehmet M   Mohamed Shaaban K SK   Abdu-Allah Hajjaj H M HH   Albayati Mustafa R MR  

Acta crystallographica. Section E, Crystallographic communications 20150917 Pt 10

In the title compound, C17H17N5, the dihedral angle between the 1H-pyrazolo-[3,4-b]pyridine ring system (r.m.s. deviation = 0.001 Å) and the attached phenyl group is 2.56 (6)°. The propyl-amino side chain has a contorted conformation [Car-N-C-C = -77.97 (16)° and N-C-C-C = -57.37 (17)°]. An intra-molecular C-H⋯N inter-action closes an S(6) ring. In the crystal, inversion dimers linked by pairs of N-H⋯N hydrogen bonds generate R 2 (2)(12) loops. Aromatic π-π stacking inter-actions [centroid-centr  ...[more]

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