Literature DB >> 35079414

Crystal structure and Hirshfeld surface analysis of 6-((E)-2-{4-[2-(4-chloro-phen-yl)-2-oxoeth-oxy]phen-yl}ethen-yl)-4,5-di-hydro-pyridazin-3(2H)-one.

Said Daoui1, Israa Muwafaq2, Emine Berrin Çınar2, Abdulmalik Abudunia3, Necmi Dege2, Noureddine Benchat1, Khalid Karrouchi4.   

Abstract

The pyridazine ring in the title compound, C20H17ClN2O3, adopts a screw-boat conformation. The whole mol-ecule is flattened, the dihedral angles subtended by the least-squares plane of the central aromatic ring with those of the terminal benzene and pyridazine rings being 15.18 (19) and 11.23 (19)°, respectively. In the crystal, the mol-ecules are linked by pairs of N-H⋯O bonds into centrosymmetric dimers and by C-H⋯π contacts into columns. The results of the Hirshfeld surface analysis show that the most prominent inter-actions are H⋯H, accounting for 36.5% of overall crystal packing, and H⋯O/O⋯H (18.6% contribution) contacts. © Daoui et al. 2022.

Entities:  

Keywords:  Hirshfeld surface; crystal structure; di­hydro­pyridazin; hydrogen bonding

Year:  2022        PMID: 35079414      PMCID: PMC8739192          DOI: 10.1107/S205698902101238X

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  6 in total

1.  Reactive Oxygen Species-Mediated Apoptosis and Cytotoxicity of Newly Synthesized Pyridazin-3-Ones In P815 (Murin Mastocytoma) Cell Line.

Authors:  Najat Bouchmaa; Reda Ben Mrid; Youness Boukharsa; Youssef Bouargalne; Mohamed Nhiri; Abderrazak Idir; Jamal Taoufik; Mʼhammed Ansar; Abdelmajid Zyad
Journal:  Drug Res (Stuttg)       Date:  2019-06-28

2.  SHELXT - integrated space-group and crystal-structure determination.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A Found Adv       Date:  2015-01-01       Impact factor: 2.290

3.  Crystal structure refinement with SHELXL.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr C Struct Chem       Date:  2015-01-01       Impact factor: 1.172

4.  The Cambridge Structural Database.

Authors:  Colin R Groom; Ian J Bruno; Matthew P Lightfoot; Suzanna C Ward
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2016-04-01

5.  Mercury 4.0: from visualization to analysis, design and prediction.

Authors:  Clare F Macrae; Ioana Sovago; Simon J Cottrell; Peter T A Galek; Patrick McCabe; Elna Pidcock; Michael Platings; Greg P Shields; Joanna S Stevens; Matthew Towler; Peter A Wood
Journal:  J Appl Crystallogr       Date:  2020-02-01       Impact factor: 3.304

6.  Synthesis, spectroscopy, crystal structure, TGA/DTA study, DFT and molecular docking investigations of (E)-4-(4-methylbenzyl)-6-styrylpyridazin-3(2H)-one.

Authors:  Fouad El Kalai; Emine Berrin Çınar; Chin-Hung Lai; Said Daoui; Tarik Chelfi; Mustapha Allali; Necmi Dege; Khalid Karrouchi; Noureddine Benchat
Journal:  J Mol Struct       Date:  2020-10-10       Impact factor: 3.196

  6 in total
  2 in total

1.  Crystal structure and Hirshfeld surface analysis of 2-oxo-2-phenyl-ethyl 3-nitroso-2-phenyl-imidazo[1,2-a]pyridine-8-carboxyl-ate.

Authors:  Fouad El Kalai; Cemile Baydere; Necmi Dege; Abdulmalik Abudunia; Noureddine Benchat; Khalid Karrouchi
Journal:  Acta Crystallogr E Crystallogr Commun       Date:  2022-02-15

2.  DFT, hirshfeld and molecular docking studies of a hybrid compound - 2,4-Diamino-6-methyl-1,3,5-triazin-1-ium hydrogen oxalate as a promising anti -breast cancer agent.

Authors:  K Ayisha Begam; N Kanagathara; M K Marchewka; An-Ya Lo
Journal:  Heliyon       Date:  2022-08-24
  2 in total

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