Home

Hirshfeld surfaces

muneer's picture

A Hirshfeld Surface Analysis and Crystal Structure of 2’-[1-(2-Fluoro-Phenyl)-1H-tetrazol-5-Yl]-4-Methoxy-Biphenyl-2-Carbaldehyde

Thu, 2015-01-29 10:55 — Dr. Muneer Mustafa Mahd Abdoh
Journal Title, Volume, Page: 
Crystal Structure Theory and Applications 01/2013; 02(03):124-131. DOI: 10.4236/csta.2013.23017
Year of Publication: 
2013
Link: 
http://www.scirp.org/journal/PaperInformation.aspx?paperID=37258#.VMnqJC7-n_I
Authors: 
S. Madan Kumar
Department of Studies in Physics, University of Mysore, Mysore, India
B. C. Manjunath
Department of Studies in Physics, University of Mysore, Mysore, India
G. S. Lingaraju
Department of Studies in Chemistry, University of Mysore, Mysore, India
M. M. M. Abdoh
Department of Physics, Faculty of Science, An-Najah National University, Nablus, Palestine
Current Affiliation: 
Department of Physics, Faculty of Science, An-Najah National University, Nablus, Palestine
M. P. Sadashiva
Department of Studies in Chemistry, University of Mysore, Mysore, India
N. K. Lokanath
Department of Studies in Physics, University of Mysore, Mysore, India
Preferred Abstract (Original): 

The title compound, C21H15FN4O2 is synthesized and characterized by 1H NMR, LC-MS and finally confirmed by single crystal X-ray diffraction method. This molecule crystallizes in the monoclinic crystal system and space group P21/c, with crystal parameters a = 9.4386(5) A, b = 20.8082(1) A, c = 9.4338(6) A, β = 99.566(2)0, Z = 4 and V = 1826.98(19) A3.The mean planes of fluro-phenyl moiety makes a dihedral angle of 21.51 (7)0 with biphenyl moiety. The molecules are connected by hydrogen bonds of the type C---H...O and C---H...F. In addition, crystal structure is stabilized with π … π(exhibits intramolecular interaction) and C---O... π interactions. The intercontacts in the crystal structure are analyzed using Hirshfeld surfaces computational method.

warad's picture

Synthesis, Structural Chemistry and Antimicrobial Activity of −(−) Borneol Derivative

Mon, 2013-04-15 15:57 — Ismail Warad
Journal Title, Volume, Page: 
Central European Journal of Chemistry
Year of Publication: 
2010
Link: 
http://link.springer.com/content/pdf/10.2478/s11532-010-1093-0
Authors: 
Khalid A. Al-Farhan
Department of Chemistry, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia
Ismail Warad
Department of Chemistry, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia
Current Affiliation: 
Department of Chemistry, Faculty of Science, An-Najah National University, Nablus, Palestine
[email protected]
Saud I. Al-Resayes
Department of Chemistry, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia
Moustafa M. Fouda
Strategic center for diabetic research, King Saud University, P.O. Box 245, Riyadh, 11411, Saudi Arabia
Mohamed Ghazzali
Department of Chemistry, King Saud University, P. O. Box 2455, Riyadh, 11451, Saudi Arabia
[email protected]
Preferred Abstract (Original): 
Borneol is a monoterpene that is a part of traditional Chinese and Japanese medicine. (−) borneol reacted with methanesulfonyl chloride in THF/pyridine to afford the new 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate derivative in excellent yield. The product is characterized by H1NMR, C13NMR, mass spectroscopy as well as elemental analysis and its structure was identified by X-ray single crystal diffraction. The packing of 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methanesulfonate exhibits the non-classical C-H...O hydrogen bonding in C(4) and R2 2(8) chain and ring motifs as structural determinants. This was also confirmed by the analysis of Hirshfeld surfaces. The 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate antimicrobial activity was tested and compared with its parent (−) borneol against three different pathogens. Particularly, 1,7,7-trimethylbicyclo[2.2.1]hept-2-yl methane sulfonate showed high sensitivity, compared to Chloramphenicol reference material, against Escherichia coli.
Syndicate content