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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389030%3A_____%2F22%3A00561492" target="_blank" >RIV/61389030:_____/22:00561492 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61989592:15310/22:73616731

Výsledek na webu

<a href="https://doi.org/10.1016/j.molstruc.2022.132826" target="_blank" >https://doi.org/10.1016/j.molstruc.2022.132826</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2022.132826" target="_blank" >10.1016/j.molstruc.2022.132826</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10401 - Organic chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Svazek periodika

1260

Číslo periodika v rámci svazku

JUL 15

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

10

Strana od-do

132826

Kód UT WoS článku

000790740900002

EID výsledku v databázi Scopus

2-s2.0-85126641618