• Title/Summary/Keyword: X-ray Structure Analysis

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The Crystal Structure of Naproxen Sodium, ($C_{14}H_{13}O_3Na$), A Non-steroidal Antiinflammatory Agent

  • Kim, Yang-Bae;Park, Il-Yeong;Lah, Woon-Ryong
    • Archives of Pharmacal Research
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    • v.13 no.2
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    • pp.166-173
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    • 1990
  • The structure of the anti-inflammatory agent, naproxen sodium was determined by single crystal X-ray diffraction analysis. Crystal of the compound, which was recrystallized from methanol solution, is nomoclinic, space group $P2_1$ with a = 21. 177(6), b = 5.785(2), c = 5.443(2) $\AA, \beta$ = 91.41(3)$\{\circ}$ and Z = 2. The calculated density is 1.346; the observed value is nements based on 1093 reflections ($F\geq3\sigma$(F)) gave the final R value of 0.043. There are of one water per one compound molecule in the crystal. The carboxyl group of the molecule is nearly perpendicular to the naphthalene ring. The molecules are arranged along with the screw axis, and stabilized by five 0...Na type interactions. The molecule retains nearly same dimensions and similar conformation compared to its parent compound, naproxen, except for the torsion angles around C(5)-C(11) bond.

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Synthesis, Crystal Structure and Fungicidal Activities of New Type Oxazolidinone-Based Strobilurin Analogues

  • Li, Yuhao;Liu, Rui;Yan, Zhangwei;Zhang, Xiangning;Zhu, Hongjun
    • Bulletin of the Korean Chemical Society
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    • v.31 no.11
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    • pp.3341-3347
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    • 2010
  • A series of oxazolidinone-based strobilurin analogues were efficiently synthesized by the reaction of 3-(2-bromomethylphenyl) oxazolidin-2-one with 1-substituted phenyl-2H-pyrazolin-3-one. Their structures were confirmed and characterized by $^1H$-NMR, $^{13}C$-NMR, elemental analysis, and mass spectroscopy. In addition, the crystal structure of the target compound 3-(2-((1-phenyl-2H-pyrazol-3-yloxy)methyl)phenyl) oxazolidin-2-one was determined by single crystal X-ray diffraction. The bioassay results of these compounds indicated that some of the oxazolidin-2-one derivatives containing N-substituted phenyl 2H-pyrazol ring exhibited potential in vivo fungicidal activities against M. grisea at the dosage of $1\;g\;L^{-1}$.

The Crystal Structure of Tolfenamic Acid $(C_{14}H_{12}ClNO_2)$, an Antiinflammatory Fenamate

  • Kim, Yang-Bae;Chung, Uoo-Tae;Park, Il-Yeong
    • Archives of Pharmacal Research
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    • v.19 no.2
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    • pp.160-162
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    • 1996
  • The structural analysis of tolfenamic acid, 2-[(3-chloro-2-methylphenyl)-amino]benzoic acid, was performed by single crystal X-ray diffraction technique. The compound was recrystallized from a mixture of ether and toluene in triclinic, space group $P2_1/c, \;with\; \partial=3.914(1), \; b=22.\; 020(2), \; c=14.271(1)\;{\AA}, \beta.=94.68(1)^{\circ}, $ and Z=4. The calculated density is $1.418 g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.039 for 1773 independent reflections. In the molecule, carboxyl group at the anthranilic acid is coplanar to the phenyl ring. The dihedral angle between the two aromatic rings of the molecule is $44.2^{\circ}$ The molecules are dirnerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

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A Study on the Failure Mechanism of Turbine Blade using X-Ray Diffraction and FEM (X선 회절과 유한요소법을 이용한 터빈 블레이드의 파괴기구에 관한 연구)

  • Kim, Sung-Woong;Hong, Soon-Hyeok;Jeon, Hyoung-Yong;Cho, Seok-Swoo;Joo, Won-Sik
    • Proceedings of the KSME Conference
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    • 2001.11a
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    • pp.258-265
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    • 2001
  • Turbine blade is subject to force of three type ; torsional force by torsion-mount, centrifugal force by rotation of rotor and cyclic bending force by steam pressure. Cyclic bending force of them is main factor on fatigue fracture. In the X-ray diffraction method, the change in the values related to plastic deformation and residual stress near the fracture surface mat be determined, and information of internal structure of material can be obtained. Therefore, to find a fracture mechanism of torsion-mounted blade in nuclear plant, based on the information from the fracture surface obtained by fatigue test, the correlation of X-ray parameter and fracture mechanics parameter was determined, and then the load applied to actual broken turbine blade parts was predicted. Failure analysis is performed by finite element method and Goodman diagram on torsion-mounted blade.

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CORRELATION FUNCTIONS OF THE ABELL, APM, AND X-RAY CLUSTERS OF GALAXIES

  • LEE SUNGHO;PARK CHANGBOM
    • Journal of The Korean Astronomical Society
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    • v.35 no.3
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    • pp.111-121
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    • 2002
  • We have measured the correlation functions of the optically selected clusters of galaxies in the Abell and the APM catalogs, and of the X-ray clusters in the X-ray-Brightest Abell-type Clusters of galaxies (XBACs) catalog and the Brightest Clusters Sample (BCS). The same analysis method and the same method of characterizing the resulting correlation functions are applied to all observational samples. We have found that the amplitude of the correlation function of the APM clusters is much higher than what has been previously claimed, in particular for richer subsamples. The correlation length of the APM clusters with the richness R $\ge$ 70 (as defined by the APM team) is found to be $r_0 = 25.4_{-3.0}^{+3.1}\;h^{-1}$ Mpc. The amplitude of correlation function is about 2.4 times higher than that of Croft et al. (1997). The correlation lengths of the Abell clusters with the richness class RC $\ge$ 0 and 1 are measured to be $r_0 = 17.4_{-1.1}^{+1.2}$ and $21.0_{-2.8}^{+2.8}\;h^{-1}$ Mpc, respectively, which is consistent with our results for the APM sample at the similar level of richness. The richness dependence of cluster correlations is found to be $r_0= 0.40d_c + 3.2$ where $d_c$ is the mean intercluster separation. This is identical in slope with the Bahcall & West (1992)'s estimate, but is inconsistent with the weak dependence of Croft et al. (1997). The X-ray bright Abell clusters in the XBACs catalog and the X-ray selected clusters in the BCS catalog show strong clustering. The correlation length of the XBACs clusters with $L_x {\ge}0.65{\times} 10^{44}\;h^{-2}erg\;s^{-1}$ is $30.3_{-6.5}^{+8.2}\;h^{-1}$ Mpc, and that of the BCS clusters with $L_x {\ge}0.70{\times} 10^{44}\;h^{-2}erg\;s^{-1}$ is $30.2_{-8.9}^{+9.8}\;h^{-1}$ Mpc. The clustering strength of the X-ray clusters is much weaker than what is expected from the optical clusters.

Synthesis and characterization of nanocrystalline Al0.5Ag0.5TiO3 powder

  • Kumar, Sandeep;Sahay, L.K.;Jha, Anal K.;Prasad, K.
    • Advances in nano research
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    • v.1 no.4
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    • pp.211-218
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    • 2013
  • A low-cost, green and reproducible citric acid assisted synthesis of nanocrystalline $Al_{0.5}Ag_{0.5}TiO_3$ (n-AAT) powder is reported. X-ray, FTIR, energy dispersive X-ray, transmission electron microscopy and scanning electron microscopy analyses are performed to ascertain the formation of n-AAT. X-ray diffraction data analysis indicated the formation of monoclinic structure. Spherical shaped particles having the sizes of 3-15 nm are found. The mechanism of nano-transformation for the soft-chemical synthesis of n-AAT has been explained using simple organic chemistry rules and nucleation and growth theory. Dielectric study revealed that AAT ceramic might be a suitable candidate for capacitor applications.

Hydrodynamics Simulation of the Off-Axis Cluster Merger Abell 115

  • Lee, Wonki;Kim, Mincheol;Jee, M. James
    • The Bulletin of The Korean Astronomical Society
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    • v.43 no.1
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    • pp.60.3-61
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    • 2018
  • Abell 115 is a renowned cluster merger at z=0.197. It exhibits an asymmetric X-ray distribution with cometary tails and a megaparsec-sized radio relic stretching in the northeastern direction from the core of the northern cluster. Many observations have concluded that this cluster merger has a large impact parameter, but there has been no numerical analysis on the structure of Abell 115. In this study, we simulate Abell 115 with Gadget2 N-body/SPH code to reproduce the X-ray and weak lensing features of Abell 115. We find a new plausible merger scenario of Abell 115, wherein the northern cluster is currently in an outgoing phase. The predicted X-ray emission has a similar morphology to the observed tail of the northern cluster. However, in order to reproduce the observed line-of-sight velocity and projected distance while maintaining the two systems gravitationally bound, the system should possess a large projection angle, which makes the shock look considerably more diffused than the observed radio relic.

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The Off-Axis Properties of Solar X-Ray Telescopes: I. Evaluation of the Vignetting Effect

  • Shin, Jun-Ho;Sakurai, Takashi
    • The Bulletin of The Korean Astronomical Society
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    • v.36 no.1
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    • pp.35.1-35.1
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    • 2011
  • The solar X-ray telescopes, the Yohkoh SXT and the Hinode XRT, have observed for a couple of decades a variety of coronal structures in the range of wide field-of-view (FOV) covering the full solar disk. It has been emphasized that the optical structure of solar telescopes should be designed with care for improving the uniformity over the full FOV. The vignetting effect is one of the important optical characteristics for describing the performance of a telescope, which reflects the ability of collecting the incoming light at different locations and different photon energies. The correction of this vignetting effect would be an important calibration step that should be performed in advance, especially when the observed images are to be used for photometric purposes. Since the vignetting effect of solar X-ray telescopes shows wavelength dependence, a special care should be taken when, for example, performing the temperature analyses with thin and thick filters for flaring activities observed at the periphery of the full FOV. The results of analysis of pre-launch calibration data for the evaluation of vignetting effect will be introduced in detail.

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X-Ray Emission Spectroscopic Analysis for Crystallized Amorphous Silicon Induced by Excimer Laser Annealing

  • John, Young-Min;Kim, Dong-Hwan;Cho, Woon-Jo;Lee, Seok;Kurmaev, E.-Z.
    • Journal of the Optical Society of Korea
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    • v.5 no.1
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    • pp.1-4
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    • 2001
  • The results of investigating $SiL_{2,3}$/ X-ray emission valence spectra of amorphous silicon films irradiated by excimer laser are presented. It is found that laser annealing leads to crystallization of amorphous silicon films and the crystallinity increases with the laser energy density from 250 to 400 mJ/$\textrm{cm}^2$. The vertical structure of the film is investigated by changing the accelerating voltage on the X-ray tube, and the chemical and structural state of Si$_3$N$_4$ buffer layer is found not to be changed by the excimer laser treatment.

Structure Analysis of Mixed Crystals, $LiK_{1-x}Rb_{x}SO_{4}(x=0.1,\;0.2)$ ($LiK_{1-x}Rb_{x}SO_{4}(x=0.1,\;0.2)$의 결정구조 분석)

  • Kim, Jin-Gyu;Kim, Youn-Joong;Kim, Hae-Jin;Suh, Il-Hwan
    • Korean Journal of Crystallography
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    • v.16 no.2
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    • pp.75-80
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    • 2005
  • [ $LiK_{1-x}Rb_{x}SO_{4}(x=0.1,\;0.2)$ ] crystals were grown by means of aqueous solution growth technique at 313 K. Structure analysis of them was carried out with space group $P6_{3}(#173)$ by X-ray diffraction. In these compounds, the Li and $SO_{4}^{2-}$ ions lying on the three-fold axes formed infinite three-dimensional network and K and Rb atoms located on the six-fold axes are coordinated by twelve and fifteen O atoms respectively. The most suitable stabilization was achieved when the occupancy factors of K and Rb atoms are (0.91 : 0.09), (0.77 : 0.23) respectively.