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

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Crystal Structure Analysis of 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile

  • Malathy, P.;Ganapathy, Jagadeesan;Srinivasan, J.;Manickam, Bakthadoss
    • Journal of Integrative Natural Science
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    • v.8 no.4
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    • pp.250-257
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    • 2015
  • The crystal structure of the potential active 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile ($C_{19}H_{16}N_2O_2$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=6.6869 (8) ${\AA}$, b=15.8326 (19) ${\AA}$ and c= 15.237 (2) ${\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=100.663^{\circ}$ and ${\gamma}=90^{\circ}$]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...N and C-H...O hydrogen bond interaction.

Crystal Structure Analysis of Methyl-3-phenyl-3H-chromeno[4,3-c]isoxazole-3a(4H)-carboxylate

  • Ganapathy, Jagadeesan;Srinivasan, J.;Manickam, Bakthadoss
    • Journal of Integrative Natural Science
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    • v.8 no.3
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    • pp.184-191
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    • 2015
  • The crystal structure of the potential active methyl-3-phenyl-3H-chromeno[4,3-c]isoxazole-3a(4H)-carboxylate ($C_{18}H_{15}NO_4$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the orthorombic space group $P2_12_12_1$ with unit cell dimension $a=9.8320(17){\AA}$, $b=9.9890(18){\AA}$ and $c=15.588(3){\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=90^{\circ}$ and ${\gamma}=90^{\circ}$]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...O and C-H...N hydrogen bond interaction.

The Crystal Structure of KR-27042, An Analgesic Capsaicinoid

  • Park, No-Sang;Kim, Yang-Bae;Jeong, Eun-Ju;Chung, Uoo-Tae;Park, Il-Yeong
    • Archives of Pharmacal Research
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    • v.25 no.1
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    • pp.25-27
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    • 2002
  • The crystal structure of KR-21042, N-(3-Phenylpropyl )-4-hydroxy-3-methoxyphenylacetamide, was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of ethylacetate and n-hexane in monoclinic, space group $P2_1/c$, with a = 16.622(1), b = 6.215(1), c = 15.802(1) ${\AA},{\;}{\beta}=104.97(1)$, and Z = 4 The calculated density is $1.261{\;}g/cm^3$The structure was solved by the direct method and refined by full matrix least-squares procedure to the fecal R value of 0.068 for 2332 observed reflections.

The crystal structure of pirprofen$(C_{3},\; H_{14},\; ClNO_2$), a non-steroidal antiinflammmatory agent

  • Kim, Yang-Bae;Park, Il-Yeong
    • Archives of Pharmacal Research
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    • v.19 no.1
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    • pp.71-73
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    • 1996
  • The molecular structure of pirprofen, 3-chloro-4-(2,5-dihydro-1H-pyrrol-1-yl)-.alpha.-methyl-benzeneacetic acid, was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of chloroform and toluene in triclinic, space group P over $\bar1,\; with\; a=4.577(1),\; b=11.213(2),\; C=12.485(2){\AA},\alpa.=107.39(1),\;\beta=97.79(1),\;\gamma=92.03(2),\; and Z=2$ The calculated density is $1.384 g/cm^3$. The structure was solved by the direct method and refined by full matrix least-squares procedure to the final R value of 0.034 for 1681 independent reflections. The non-aromatic dihydropyrrol group is found to be coplanar to the central aromatic ring. The molecules are dimerized through the intermolecular hydrogen bonds at the carboxyl group in the crystal.

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Crystal Structure and Characterization of a New Eight Coordinated Cadmium Complex

  • Hakimi, Mohammad;Moeini, Keyvan;Mardani, Zahra;Khorrami, Farzaneh
    • Journal of the Korean Chemical Society
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    • v.57 no.3
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    • pp.352-356
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    • 2013
  • In this work, a new cadmium complex $[Cd(L)(CH_3COO)_2].2H_2O$ (1) with the ligand L, N,N'-bis(2-pyridinecarboxalidene)-1,2-cyclohexanediamine was prepared and identified by elemental analysis, FT-IR, Raman, $^1H$ NMR spectroscopy and single-crystal X-ray diffraction. The cadmium atom in the crystal structure of 1 has distorted triangular dodecahedral geometry by coordination of the four nitrogen atoms of L and four oxygen atoms of the two acetate ions. Two water molecules are also incorporated in the crystal network. The $O-H{\cdots}O$ hydrogen bonds present in the crystal structure of 1. In this work, three structural surveys including coordination numbers of the cadmium atom, coordination modes of L and resonance in pyridine-2-ylmethanimine-based compounds are presented.

Analysis of Water Penetration through Pores in Spray-applied Waterproofing Membrane Using X-ray CT Images (X-ray CT를 이용한 분무식 방수 멤브레인의 공극 내 물 침투 분석)

  • Choi, Soon-Wook;Kang, Tae-Ho;Chang, Soo-Ho;Lee, Chulho;Choi, Myung-Sik;Kim, Kwang Yeom
    • Journal of the Korean Geosynthetics Society
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    • v.16 no.4
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    • pp.211-219
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    • 2017
  • The spray-applied waterproofing membrane is installed on shotcrete or concrete surface to make impermeable layer with 3-5 mm thick for the purpose of waterproofing. This study aims to determine the internal structure of a spray-applied waterproofing membrane including pores by using X-ray CT technique. Before obtaining X-ray images of the membrane specimens, a waterproof performance test was performed on the membrane specimens with a water pressure of 500 kPa for 28 days. Results show that the movement of moisture is made through micropores. This is based on the fact that the large pores inside the membrane are not saturated and the degrees of saturation of the micropores are high. X-ray image is effective for determining the pore size distribution and whether the membrane with pores contains the water However, it is necessary to pay attention to the determination of water content, since water content may vary depending on the threshold value of X-ray image analysis applied to calculate the water content.

CHANDRA SPECTROSCOPY OF SUPERNOVA REMNANT 3C 391

  • CHEN YANG;SU YANG;SLANE PATRICK O.;WANG Q. DANIEL
    • Journal of The Korean Astronomical Society
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    • v.38 no.2
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    • pp.211-214
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    • 2005
  • We performed a spatially resolved spectroscopic study of the thermal composite supernova remnant 3C 391 by the Chandra observation. Broad- and narrow-band X-ray images show a southeast-northwest elongated morphology and unveil a highly clumpy structure of the remnant. The spectral analysis for. the small-scale features indicates normal metal abundance and uniform temperature for the interior gas. The properties of the hot gas are largely in agreement with the cloudlet evaporation model as a main mechanism for the 'thermal composite' X-ray appearance, though radiative rim and thermal conduction may also be effective. An unresolved X-ray source, with a power-law spectrum, is observed on the northwest border. The equivalent width images reveal a faint finger-like protrusion in Si and S lines out of the southwest radio border.

Periimplantitis Detection in Dental X-Ray Image by Structure Analysis (구조적 분석을 통한 임플란트 주위염 분리에 관한 연구)

  • 장창일;안용학;채옥삼
    • Proceedings of the Korean Information Science Society Conference
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    • 2001.04b
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    • pp.514-516
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    • 2001
  • 본 논문은 시차를 두고 촬영된 두 장의 치과용 디지털 X-Ray 영상으로부터 임플란트 시술환자에서 자주 발생하는 임플란트 주위염을 검출하는 자동화된 시계열 분석 방안을 제안한다. 분석자에 따라서 결과의 차이를 보이는 수동적인 시계열분석방법의 문제점을 극복하고 보다 객관적이고 정략적인 결과를 얻는 방안을 제시한다. 보다 신속하고 정확한 검출을 위해서 본 연구에서는 치아의 구조 분석을 통해서 환부 탐색 영역을 줄이고 작은 변화도 민감하게 검출할 수 있는 환부영역을 분리할 수 있는 방안을 제안한다. 또한 분리된 환부의 특성을 수치적으로 표현할 수 있는 방안도 함께 제시된다.

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Characterization of a Commercial Black Chrome Solar Coating (상업용 Black Chrome 태양선택 흡수면의 특성)

  • Lee, K.D.;Chea, Y.H.;Auh, P.C.
    • Solar Energy
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    • v.7 no.2
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    • pp.65-73
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    • 1987
  • Microstructural basis for the thermal degradation of electrodeposited black chrome "solar-L-foil" heated in air has been investigated using scanning electron microscopy, energy dispersive x-ray analysis, X-ray diffraction techniques and UV-VIS-NIR spectre-photometer. Experimental result, the change in the shape of the particle comprising the film from their initial needle like structure to a more spherical shape with an oxide after 1hr annealing at $600^{\circ}C$ has been observed. The effect is to degrade solar absorptance of the thin film.

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Synthesis, crystal structure, and analytical characterizations of amphiphilic palladium(II) compound containing bis(benzylthio)methylenepropanedioate

  • Tae Hwan Noh
    • Analytical Science and Technology
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    • v.36 no.4
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    • pp.198-203
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    • 2023
  • The reaction of cis-protected (Me4en)Pd(II) species with potentially multidentate bis(benzylthio)methylenepropanedioate (L) was carried out to obtain a monometallic compound, [(Me4en)Pd(L)], in O,O'-coordination mode. The bis(benzylthio)methylene group was bent strikingly from the palladium square plane at the dihedral angle of 70.40°. The physicochemical properties of the present palladium(II) compound were fully characterized by means of infrared and nuclear magnetic resonance spectroscopy, thermogravimetric analysis, and single-crystal X-ray diffraction measurement.