Crystal Structure of 1-(2,4,6-Trichlorobenzoyloxy) Benzotriazole (TCB-OBt): Observation of uncommon intermolecular oxygen-oxygen interaction and synthetic application in amidation

2021 ◽  
Author(s):  
Gobinda Dolai ◽  
Sayanta Roy ◽  
Srijit Sen ◽  
Rajat Subhra Giri ◽  
Bhubaneswar Mandal
Keyword(s):  
Crystal Structure ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Oxygen Oxygen ◽  
Synthetic Application ◽  
Oxygen Interaction

Herein, we investigated the supramolecular assembly of a Modified Yamaguchi Reagent TCB-OBt. Interestingly, each molecule is interconnected through novel chalcogen-chalcogen (O…O) interaction, - stacking, and aromatic C-H…O interaction. Hirshfeld surface...

Supramolecular assembly of (Z)-ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate, crystal structure, Hirshfeld surface analysis and DFT studies

2016 ◽  
Vol 1120 ◽  
pp. 333-340 ◽  
Author(s):  
Catiúcia R.M.O. Matos ◽  
Letícia S. Vitorino ◽  
Pedro H.R. de Oliveira ◽  
Maria Cecília B.V. de Souza ◽  
Anna C. Cunha ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Studies

scholarly journals fac-Acetonitriletricarbonyl(dimethylcarbamodithioato-κ2S,S′)rhenium(I): crystal structure and Hirshfeld surface analysis

2017 ◽  
Vol 73 (2) ◽  
pp. 213-218
Author(s):  
Sang Loon Tan ◽  
See Mun Lee ◽  
Peter J. Heard ◽  
Nathan R. Halcovitch ◽  
Edward R. T. Tiekink
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Title Compound ◽  
Supramolecular Assembly ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Carbonyl Ligands ◽  
Dithiocarbamate Ligand ◽  
Supramolecular Chains

The title compound, [Re(C3H6NS2)(C2H3N)(CO)3], features an octahedrally coordinated ReIatom within a C3NS2donor set defined by three carbonyl ligands in afacialarrangement, an acetonitrile N atom and two S atoms derived from a symmetrically coordinating dithiocarbamate ligand. In the crystal, dithiocarbamate-methyl-H...O(carbonyl) interactions lead to supramolecular chains along [36-1]; both dithiocarbamate S atoms participate in intramolecular methyl-H...S interactions. Further but weaker acetonitrile-C—H...O(carbonyl) interactions assemble molecules in theabplane. The nature of the supramolecular assembly was also probed by a Hirshfeld surface analysis. Despite their weak nature, the C—H...O contacts are predominant on the Hirshfeld surface and, indeed, on those of related [Re(CO)3(C3H6NS2)L] structures.

scholarly journals Observation of novel oxygen⋯oxygen interaction in supramolecular assembly of cobalt(iii) Schiff base complexes: a combined experimental and computational study

RSC Advances ◽  
2015 ◽  
Vol 5 (89) ◽  
pp. 73028-73039 ◽  
Author(s):  
Mithun Das ◽  
Biswa Nath Ghosh ◽  
Antonio Bauzá ◽  
Kari Rissanen ◽  
Antonio Frontera ◽  
...  
Keyword(s):  
Schiff Base ◽  
Dft Calculations ◽  
Computational Study ◽  
Supramolecular Assembly ◽  
Structural Features ◽  
Schiff Base Complexes ◽  
Oxygen Oxygen ◽  
Mononuclear Cobalt ◽  
Oxygen Interaction

Structural features of two newly synthesized mononuclear cobalt(iii) complexes have been examined by DFT calculations.

2,4-Diamino-6-phenyl-1,3,5-triazin-1-ium nitrate: intriguing crystal structure with high Z′/Z′′ and hydrogen bond numbers and Hirshfeld surface analysis of intermolecular interactions

CrystEngComm ◽  
2021 ◽  
Author(s):  
Nicoleta Caimac ◽  
Elena Melnic ◽  
Diana Chisca ◽  
Marina S. Fonari
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bond ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Title Compound ◽  
Ionic Species ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Asymmetric Unit ◽  
Space Group

The title compound crystallises in the triclinic centrosymmetric space group P1̄ with an intriguing high number of crystallographically unique binary salt-like adducts (Z′ = 8) and a total number of ionic species (Z′′ = 16) in the asymmetric unit.

Square Planar trans‐ N 2 O 2 Cu(II) Complex: Synthesis, Crystal Structure, Hirshfeld Surface, DFT, Antimicrobial and Docking Studies

2021 ◽  
Vol 6 (24) ◽  
pp. 6240-6255
Author(s):  
Allampura H. Udaya Kumar ◽  
Karthik Kumara ◽  
Nanishankar V. Harohally ◽  
Kudigana J. Pampa ◽  
Neratur K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Docking Studies ◽  
Hirshfeld Surface ◽  
Square Planar
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