• Türkçe
    • English
  • English 
    • Türkçe
    • English
  • Login
View Item 
  •   DSpace Home
  • Araştırma Çıktıları | TR-Dizin | WoS | Scopus | PubMed
  • WoS İndeksli Yayınlar Koleksiyonu
  • View Item
  •   DSpace Home
  • Araştırma Çıktıları | TR-Dizin | WoS | Scopus | PubMed
  • WoS İndeksli Yayınlar Koleksiyonu
  • View Item
JavaScript is disabled for your browser. Some features of this site may not work without it.

Crystal structure, Hirshfeld surface analysis and DFT studies of 2-[5-(4-methylbenzyl)-6-oxo-3-phenyl-1,6-dihydropyriciazin-1-yl]acetic acid

Date

2019

Author

Daoui, Said
Baydere, Cemile
El Kalai, Fouad
Mahi, Lhassane
Dege, Necmi
Karrouchi, Khalid
Benchat, Noureddine

Metadata

Show full item record

Abstract

The title pyridazinone derivative, C20H18N2O3, is not planar. The phenyl ring and the pyridazine ring are inclined to each other by 10.55 (12)degrees, whereas the 4-methylbenzyl ring is nearly orthogonal to the pyridazine ring, with a dihedral angle of 72.97 (10)degrees. In the crystal, molecules are linked by pairs of O-H center dot center dot center dot O hydrogen bonds, forming inversion dimers with an R-2(2)(14) ring motif. The dimers are linked by C-H center dot center dot center dot O hydrogen bonds, generating ribbons propagating along the c-axis direction. The intermolecular interactions were additionally investigated using Hirshfeld surface analysis and two-dimensional fingerprint plots. They revealed that the most significant contributions to the crystal packing are from H center dot center dot center dot H (48.4%), H center dot center dot center dot O/O center dot center dot center dot H (21.8%) and H center dot center dot center dot C/C center dot center dot center dot H (20.4%) contacts. Molecular orbital calculations providing electron-density plots of HOMO and LUMO molecular orbitals and molecular electrostatic potentials (MEP) were also computed, both with the DFT/B3LYP/6-311 G++(d,p) basis set.

Source

Acta Crystallographica Section E-Crystallographic Communications

Volume

75

URI

https://doi.org/10.1107/S2056989019015317
https://hdl.handle.net/20.500.12712/10454

Collections

  • PubMed İndeksli Yayınlar Koleksiyonu [6144]
  • Scopus İndeksli Yayınlar Koleksiyonu [14046]
  • WoS İndeksli Yayınlar Koleksiyonu [12971]



DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 




| Policy | Guide | Contact |

DSpace@Ondokuz Mayıs

by OpenAIRE

Advanced Search

sherpa/romeo

Browse

All of DSpaceCommunities & CollectionsBy Issue DateAuthorsTitlesSubjectsTypeLanguageDepartmentCategoryPublisherAccess TypeInstitution AuthorThis CollectionBy Issue DateAuthorsTitlesSubjectsTypeLanguageDepartmentCategoryPublisherAccess TypeInstitution Author

My Account

LoginRegister

Statistics

View Google Analytics Statistics

DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV
 

 


|| Policy || Library || Ondokuz University || OAI-PMH ||

Ondokuz Mayıs University, Samsun, Turkey
If you find any errors in content, please contact:

Creative Commons License
Ondokuz University Institutional Repository is licensed under a Creative Commons Attribution-NonCommercial-NoDerivs 4.0 Unported License..

DSpace@Ondokuz Mayıs:


DSpace 6.2

tarafından İdeal DSpace hizmetleri çerçevesinde özelleştirilerek kurulmuştur.