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Pregled bibliografske jedinice broj: 1108925

Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one


Balić, Tomislav; Perdih, Franc; Počkaj, Marta; Molnar, Maja; Komar, Mario; Balić, Ivana
Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one // Journal of molecular structure, 1231 (2021), 129957, 11 doi:10.1016/j.molstruc.2021.129957 (međunarodna recenzija, članak, znanstveni)


CROSBI ID: 1108925 Za ispravke kontaktirajte CROSBI podršku putem web obrasca

Naslov
Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one

Autori
Balić, Tomislav ; Perdih, Franc ; Počkaj, Marta ; Molnar, Maja ; Komar, Mario ; Balić, Ivana

Izvornik
Journal of molecular structure (0022-2860) 1231 (2021); 129957, 11

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
Polymorphism ; Coumarin Thione-triazole ; DSC ; Hirshfeld surface analysis

Sažetak
Two novel polymorphs (Form I and II) of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4, 5- dihydro-1H-1, 2, 4-triazol-3-yl)methoxy]-2H-chromen-2-one, have been prepared by recrystallization of the crude product from water (Form I) and acetonitrile (Form II). Crystal structures of both forms were determined by the single-crystal X-ray diffraction and additionally characterized by FT-IR spectroscopy and thermal analysis. Single-crystal X-ray diffraction experiments revealed that two polymorphs crystalize in different crystal systems (orthorhombic and monoclinic), with different hydrogen bonding schemes and packing arrangements. In Form I, molecules are primarily connected via N–HO hydrogen bonds. Molecules of Form II are primarily connected by offset π···π interactions in the crystal structure. The intermolecular interactions in both crystal structures were further studied by the Hirshfeld surface analysis and intermolecular energy utilizing theoretical calculation. The DSC analysis revealed that Form II is a higher melting point form. Further analysis indicates the monotropic relationship between polymorphs. The Cambridge Structural Database search showed that this is the first structurally characterized compound containing coumarin thione-triazole moieties.

Izvorni jezik
Engleski

Znanstvena područja
Kemija



POVEZANOST RADA


Projekti:
UIP-2017-05-6593 - Zelene tehnologije u sintezi heterocikličkih spojeva (GREENNESS) (Molnar, Maja, HRZZ - 2017-05) ( POIROT)

Ustanove:
Prehrambeno-tehnološki fakultet, Osijek,
Sveučilište u Osijeku - Odjel za kemiju

Profili:

Avatar Url Tomislav Balić (autor)

Avatar Url Mario Komar (autor)

Avatar Url Ivana Balić (autor)

Avatar Url Maja Molnar (autor)

Citiraj ovu publikaciju

Balić, Tomislav; Perdih, Franc; Počkaj, Marta; Molnar, Maja; Komar, Mario; Balić, Ivana
Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one // Journal of molecular structure, 1231 (2021), 129957, 11 doi:10.1016/j.molstruc.2021.129957 (međunarodna recenzija, članak, znanstveni)
Balić, T., Perdih, F., Počkaj, M., Molnar, M., Komar, M. & Balić, I. (2021) Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one. Journal of molecular structure, 1231, 129957, 11 doi:10.1016/j.molstruc.2021.129957.
@article{article, year = {2021}, pages = {11}, DOI = {10.1016/j.molstruc.2021.129957}, chapter = {129957}, keywords = {Polymorphism, Coumarin Thione-triazole, DSC, Hirshfeld surface analysis}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2021.129957}, volume = {1231}, issn = {0022-2860}, title = {Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one}, keyword = {Polymorphism, Coumarin Thione-triazole, DSC, Hirshfeld surface analysis}, chapternumber = {129957} }
@article{article, year = {2021}, pages = {11}, DOI = {10.1016/j.molstruc.2021.129957}, chapter = {129957}, keywords = {Polymorphism, Coumarin Thione-triazole, DSC, Hirshfeld surface analysis}, journal = {Journal of molecular structure}, doi = {10.1016/j.molstruc.2021.129957}, volume = {1231}, issn = {0022-2860}, title = {Polymorphism of coumarin thione-triazole - 4-methyl-7-[(4-phenyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methoxy]-2H-chromen-2-one}, keyword = {Polymorphism, Coumarin Thione-triazole, DSC, Hirshfeld surface analysis}, chapternumber = {129957} }

Časopis indeksira:


  • Current Contents Connect (CCC)
  • Web of Science Core Collection (WoSCC)
    • Science Citation Index Expanded (SCI-EXP)
    • SCI-EXP, SSCI i/ili A&HCI
  • Scopus


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