Crystal structure, Hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389030%3A_____%2F21%3A00552800" target="_blank" >RIV/61389030:_____/21:00552800 - isvavai.cz</a>

Alternative codes found

RIV/61989592:15310/21:73610749

Result on the web

<a href="http://doi.org/10.1016/j.molstruc.2021.131162" target="_blank" >http://doi.org/10.1016/j.molstruc.2021.131162</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.molstruc.2021.131162" target="_blank" >10.1016/j.molstruc.2021.131162</a>

Result language

angličtina

Original language name

Crystal structure, Hirshfeld surface analysis and DFT studies of N-(4-acetylphenyl)quinoline-3-carboxamide

Original language description

Crystalline organic compound, N-(4-acetylphenyl)quinoline-3-carboxamide (4) was readily prepared using our previously reported experimental procedure by the reaction of quinoline-3-carboxylic acid (1) with thionyl chloride to generate the acid chloride in situ followed by the coupling itself with 4-aminoacetophenone (3). This report describes the in-depth structural analysis thereof. The spectral characterization was done using FT-IR, 1H-NMR, 13C-NMR and UV-Vis spectroscopy, while its 3D-structure confirmed unambiguously by single crystal X-ray diffraction. The title compound crystallizes in the monoclinic system with the P21/c space group, Z = 4. The crystal packing is mainly controlled by N–H•••O, and C–H•••O hydrogen bond interactions. Molecular geometry optimizations were conducted using the DFT method at the B3LYP/6-31G+(d,p) level of theory and the theoretical UV-Vis spectrum was found to be in good agreement with the experimental spectrum.

Czech name

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Czech description

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Type

J_imp - 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

Project

—

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2021

Confidentiality

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

Name of the periodical

Journal of Molecular Structure

ISSN

0022-2860

e-ISSN

1872-8014

Volume of the periodical

1246

Issue of the periodical within the volume

DEC 15

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

8

Pages from-to

131162

UT code for WoS article

000709588200002

EID of the result in the Scopus database

2-s2.0-85111598961