Single crystal structure, thermal stability and theoretical studies of ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

0561492 - ÚEB 2023 RIV NL eng J - Článek v odborném periodiku
Polo-Cuadrado, E. - Ferrer, Karoll - Forero-Doria, O. - Morales-Bayuelo, A. - Brito, I. - Cisterna, J. - Espinoza, L. - Sánchez-Márquez, J. - Gutiérrez, M.
Single crystal structure, thermal stability and theoretical studies of ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate.
Journal of Molecular Structure. Roč. 1260, JUL 15 (2022), č. článku 132826. ISSN 0022-2860. E-ISSN 1872-8014
Institucionální podpora: RVO:61389030
Klíčová slova: Pyrazolo[3,4-b]pyridine * Single crystal x-ray * thermal stability
Obor OECD: Organic chemistry
Impakt faktor: 3.8, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1016/j.molstruc.2022.132826

Ethyl 4-(4-(dimethylamino)phenyl)-3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate (5) was synthesized according to our previously reported procedure in a 92% yield and crystallized by a slow evaporation technique. This report describes the in-depth structural analysis thereof. The structural characterization and purity of the title compound were determined by UV-vis, FT-IR, 1H NMR, and 13C NMR spectroscopy, high-resolution mass spectrometry (HRMS), thermogravimetric analysis (TG/DTG), and its 3D-structure was confirmed by single-crystal X-ray diffraction. The synthesized title molecule crystallized in the triclinic space group P-1, Z = 2. In the crystal packing, the cohesion among the different molecules is assured by one C–H···O hydrogen bond interaction. Hirshfeld surface analysis indicated that H···H bond interactions are the primary contributors to the intermolecular stabilization in the crystal.
Trvalý link: https://hdl.handle.net/11104/0334086