Third Day Poster Session, 17 June 2010 - NanoTR-VI

P
P
Poster Session, Thursday, June 17
Theme F686 - N1123
Investigation of Crystal Structure of 4-(3-Benzylpiperidino)-propionylamino benzenesulfonamide by
X-ray Powder Diffraction Method
1
2
3
erife YalçinP P, UHasan TürkmenUP P*, Mehmet AkkurtP
PDepartment of Physics,Harran University, anlurfa 63000,Turkey
PDepartment of Chemistry,Harran University, anlurfa 63000,Turkey
3
PDepartment of Physics,Erciyes University, Kayseri 38039,Turkey
P
2
1
Abstract-The Crystal Structure of 4-(3-Benzylpiperidino)-propionylamino benzenesulfonamide [1] was synthesised by the reaction of 3-
chloropropionylamino benzenesulfonamide and Benzylpiperidine, was characterised by X-ray powder diffraction method. Crystal Structure of
this compound by X-ray powder diffraction method has not been studied before. In this study, we found crystal system of title compound as
triclinic. We also investigated unit cell parameters, grain size analysis of the title compound (1). We hope that the results obtained in this study
would give some ideas about electrical, magnetical and optical features of this compound.
CA inhibition with sulfanilamide discovered by Mann and
Keilin [2] was the beginning of a great scientific adventure
that led to important drugs, such as the antihypertensives of
benzothiadiazine and high-ceiling diuretics type, [3] the
sulfonamides with CA inhibitory properties mainly used as
antiglaucoma agents, [4,3,5] some antithyroid drugs, [3] the
hypoglycemic sulfonamides, [6] and, ultimately, some novel
types of anticancer agents.[7] The report of Krebs [8] that
mainly the unsubstituted aromatic sulfonamides of type
ArSOR2RNHR2R act as strong CAIs, and that the potency of such
compounds is drastically reduced by N-substitution of the
sulfonamide moiety, constituted the beginning of extensive
structure–activity correlations, which led to some valuable
drugs during a short period of time.
FW(S)*Cos(Theta)
0.128
* Fit Size Only: XS(nm) = 86.6 (130.0), Strain(%) = 0.0, ESD of Fit = 0.0, LC = 1.0
(1)
Figure 1. The scheme of the title compound
Powder diffraction is a scientific technique using X-ray,
neutron or electron diffraction on powder or microcrystalline
samples for structural characterization of materials The most
important advantage of this method is that it doesn’t explain
individual atoms which occured molecule, it explains structure
of whole molecule. In addition application of this method is
very fast and useful. And it doesn’t need large samples,
structure of molecule doesn’t decompose while using this
method. Different features of a powder diffraction pattern can
be exploited in the characterization of a material such as Unit
cell dimensions, Presence of a crystalline impurity (or
incorrect indexing), Symmetry Presence (or absence) of
amorphous material, Crystallite (domain) size. Of course,
powder diffraction data is most commonly used as a
"fingerprint"in the identification of a material.
Diffraction datas of title sample was collected by RIGAKU
model D-MAX 2000 powder diffraction system using copper
radiation [ (CuK ) = 1.54056Å] at room temperature. And it was
o 0
scanned between 2 = 5P P- 90.0 P P. It was used JADE program for
Crystal structure analysis of diffraction pattern according to
Hanawalt method. X ray diffraction pattern and grain size of the
title compound (1).
0.000
0.080 Sin(Theta)
0.396
Figure 2. X ray diffraction pattern and grain size of the title
compound (1)
Treor90 computer program Dicvol com Ito compu ter
puter program program
a = 11.888739 0.026612 Å a =12.4498 Å a = 10.2649 Å
b = 13.958968 0.020446 Å b =12.4748 Å b = 11.9679 Å
c = 11.581524 0.012098 Å c = 8.0520 Å c = 10.2650 Å
= 118.975861 0.167434 ° =111.054 ° = 112.0734 °
= 106.036736 0.154640 ° = 95.595 ° = 116.3524 °
= 43.969582 0.068493 ° =128.538 ° = 75.7616 °
3
V = 1159.04 ÅP
3
V = 819.66 ÅP V =
1042.41ÅP
As seen from table 2, result from computer programs, ito,
dicvol and treor are adaptable with one another.
*Corresponding author: hturkmen@harran.edu.tr
[1] Hasan Turkmen et all..Bioorganic&Medicinal Chemistry letters,
15, 2005, 367-372
[2]. Mann T, Keilin D. Sulphanilamide as a specific carbonic
anhydrase inhibitor. Nature 1940;146:164–165.
[3] Maren TH. Carbonic anhydrase: Chemistry, physiology and
inhibition. Physiol Rev 1967;47:595–781.
[4]. Supuran CT, Scozzafava A. Carbonic anhydrase inhibitors and
their therapeutic potential. Exp Opin Ther Patents 2000;10:575–600.
[5].. Maren TH. Relations between structure and biological activity of
sulfonamides. Annu Rev Pharmacol
Toxicol 1976;16:309–327.
[6]. Drew J. Drug discovery: A historical perspective. Science
2000;287:1960–1964.
[7] Owa T, Nagasu T. Novel sulphonamide derivatives for the
treatment of cancer. Exp Opin Ther Patents 2000;10:1725–1740.
3
6th Nanoscience and Nanotechnology Conference, zmir, 2010 678