Synthesis, characterization and hydrogen bonding attributes of halogen bonded O-hydroxy Schiff bases: Crystal structure, Hirshfeld surface analysis and DFT studies

2020 ◽  
Vol 1202 ◽  
pp. 127238 ◽  
Author(s):  
A.L. Amrutha Kala ◽  
Karthik Kumara ◽  
Nanishankar V. Harohally ◽  
N.K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Schiff Bases ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dft Studies

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-(4-chlorophenyl)-2-{[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}ethanone

2017 ◽  
Vol 73 (4) ◽  
pp. 524-527
Author(s):  
Rajesh Kumar ◽  
Shafqat Hussain ◽  
Khalid M. Khan ◽  
Shahnaz Perveen ◽  
Sammer Yousuf
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Surface Analysis ◽  
Title Compound ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Dihedral Angles ◽  
Compound C ◽  
Benzene Rings

In the title compound, C16H10Cl2N2O2S, the dihedral angles formed by the chloro-substituted benzene rings with the central oxadiazole ring are 6.54 (9) and 6.94 (8)°. In the crystal, C—H...N hydrogen bonding links the molecules into undulating ribbons running parallel to thebaxis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H...C (18%), H...H (17%), H...Cl (16.6%), H...O (10.4%), H...N (8.9%) and H...S (5.9%) interactions.

scholarly journals Crystal structure and halogen–hydrogen bonding of a Delépine reaction intermediate

2021 ◽  
Vol 77 (1) ◽  
pp. 1-4
Author(s):  
David Z. T. Mulrooney ◽  
Helge Müller-Bunz ◽  
Tony D. Keene
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonding ◽  
Hydrogen Bonds ◽  
Surface Analysis ◽  
Van Der Waals ◽  
Hirshfeld Surface ◽  
Van Der Waals Interactions ◽  
Hirshfeld Surface Analysis ◽  
Space Group ◽  
Molecular Salt

The reaction of 1,5-dibromopentane with urotropine results in crystals of the title molecular salt, 5-bromourotropinium bromide [systematic name: 1-(5-bromopentyl)-3,5,7-triaza-1-azoniatricyclo[3.3.1.13,7]decane bromide], C11H22BrN4 +·Br− (1), crystallizing in space group P21/n. The packing in compound 1 is directed mainly by H...H van der Waals interactions and C—H...Br hydrogen bonds, as revealed by Hirshfeld surface analysis. Comparison with literature examples of alkylurotropinium halides shows that the interactions in 1 are consistent with those in other bromides and simple chloride and iodide species.

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