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
The result's identifiers
Result code in 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>
Alternative codes found
RIV/61989592:15310/22:73616731
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
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
Original language description
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.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10401 - Organic chemistry
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Structure
ISSN
0022-2860
e-ISSN
1872-8014
Volume of the periodical
1260
Issue of the periodical within the volume
JUL 15
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
10
Pages from-to
132826
UT code for WoS article
000790740900002
EID of the result in the Scopus database
2-s2.0-85126641618