• Title/Summary/Keyword: R값

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The Crystal and Molecular Structure of Z-3-P-Tolylthio-4-Nitro-3-Hexene (Z-3-파라-톨릴치오-4-니트로-3-헥센의 결정 및 분자구조)

  • An, Jung Tae;Gene B. Carpenter
    • Journal of the Korean Chemical Society
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    • v.34 no.2
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    • pp.130-135
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    • 1990
  • The title compound (C13H17NO2S) is monoclinic, space group P21/a, with a = 13.756 (3), b = 9.310(4), c = 21.305(3) $\AA$, $\beta$ = 95.0。, Z = 8, V = 2718.11 $\AA$3, Dc = 1.23$g·{\cdot}cm-3$, (Mo k$\alpha$) = 0.71069$\AA$,$\mu$ = 2.18 cm-1, F(000) = 1071.86, T = 298, R = 0.085 for 2935 unique observed reflections with I >2.0$\sigma$(I). The structure was solved by direct methods. The C-H bond lengths and the methyl groups are fixed and refined as their ideal geometry by allowing to ride on the parent atoms. Both molecules A and B have almost same structures except for two terminal ethyl groups. The ethylene-like skeleton including the nitro group in one molecule is nearly perpendicular to the plane of the methylbenzene group and two ethyl groups form a cis-type structure which has the dfferent orientations between two molecules; in the molecule A, two terminal methyl groups being the opposite directional arrangement against the plane of its skeleton, while in the B, with the same directional structure from its plane. The molecules in the crystal are packed together by non-bonded van der Waals forces.

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THE CRYSTAL AND MOLECULAR STRUCTURE OF 3-N-(2,2-DIETHOXY-ETHYL)-2-BENZIMIDAZOLINONE (3-N-(2,2디에토오키시에칠) -2벤즈 이미다즈오리논의 결정 및 분자구조)

  • 안중태;이숙자
    • Korean Journal of Crystallography
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    • v.2 no.2
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    • pp.7-12
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    • 1991
  • C13H1SN203, Mr=250.29, is monoclinic, space group P21/a with a=8.765(4), b=17.679(3), c= 9.238(4) A, b=105.6(3)A, Z=4, V=1378.53 A3, A (Mo Ka)=0.71069 A, F(000)=536, T=299, R=0.080 for 1783 unique observed reflections with I > 1.0 σ(I). The structure was solved by direct methods and relined by cascade diagona! least-squares refinement. The C-H bond lengths and methyl groups were fixed and refined as their ideal geometry. One of two ethoxy groups is more twisted by 1 was compared with another. There is one hydrogen bond in the crystal lattice, N H‥‥0= 2.789A, forming a molecular pair packing along the b-axis.

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The Crystal and Molecular Structure of Thiosinamine (Thiosinamine의 결정 및 분자구조)

  • Shin, Hyun-So;Koo, Chung-Hoe;Lee, Soon-Won
    • Journal of the Korean Chemical Society
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    • v.28 no.4
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    • pp.205-209
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    • 1984
  • The crystal and molecular structure of thiosinamine, $H_2NCSNHCH_2CHCH_2$, has been determined by X-ray diffraction method. The crystals are monoclinic, space group $P2_1/a$ with four molecules in a unit cell of dimensions, a = 9.819(3), b = 8.553(3), c = 9.170(2)${\AA}$, ${\beta}$ = 127.3(1)$^{\circ}$, and z = 4. Intensity data for 814 reflections were collected with a Rigaku-Denki automatic four circle diffractometer. The structure was solved by direct and Fourier methods. Refinements were carried out by full matrix least-squares method to a final R value of 0.046. The thiourea unit is planar, and the bond lengths and angles in that unit agree well with those in the compounds which contain a thiourea moiety. The molecules are linked together by the two patterns of N-H${\cdots}$S hydrogen bonds along the b-axis.

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The Crystal and Molecular Structure of Cholesteryl Hexanoate at Room and Low Tempreature (Cholesteryl Hexanoate의 실온 및 저온에서의 분자 및 결정구조)

  • Young Ja Park;B. M. Craven
    • Journal of the Korean Chemical Society
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    • v.25 no.3
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    • pp.131-139
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    • 1981
  • Cholesteryl hexanoate $(C_{33}H_{56}O_2)$, is monoclinic, space group $P2_1$, with a = 12.162(3), b = 9.314(3), c = 13.643(5) ${\AA}$, ${\beta}$ = $93. 55{\circ}(3)$ and two molecules per unit cell. The atomic coordinates from cholesteryl octanoate were used in an initial trial structure using X-ray intensities(Mo $K{\alpha}$ radiation) measured by a diffractometer at room temperature and $-75{\circ}C$. Structure refinement by block-diagonal least squares gave R = 0.129 and 0.105 for room and low temperature experiments respectively. The molecules are arranged in monolayers with their long axes antiparallel and severely tilted. There is a close packing of cholesteryl groups within the monolayers. The crystal structures is very similar to those of cholesteryl octanoate and cholesteryl oleate.

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g, r, i 필터에 대한 Yonsei-Yale Isochrones의 분석과 적용

  • Im, Dong-Uk;Han, Sang-Il;Cheon, Sang-Hyeon;Jeong, Mi-Yeong;Jang, Cho-Rong;Han, Mi-Hwa;Kim, Myo-Jin;Son, Yeong-Jong
    • The Bulletin of The Korean Astronomical Society
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    • v.35 no.1
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    • pp.53.1-53.1
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    • 2010
  • $Y^2$(Yonsei-Yale) Isochrones은 Yale의 항성 진화 계산을 이용한 정밀한 등연령곡선으로 구상성단의 연구에 널리 사용되고 있다. 이번 연구에서는 $Y^2$-Isochrones를 Kurucz 모형을 이용한 색변환을 통해서 SDSS로 널리 알려진 ugriz 필터 체계에 대해 적용하고 실제 관측 결과와 비교함으로써 타당성을 검증하고자 한다. 우선 ugriz 필터의 등연령곡선을 제공하는 BaSTI와 DSEP, Padova 모델간의 비교를 통해 $Y^2$-Isochorones이 MSTO에서 g-r값이 다른 모델에 비해 0.05정도 큼을 확인하였다. 또한 CFHT 3.6m 망원경의 가시광 카메라 MegaCam으로부터 얻은 중원소 함량이 낮은 다섯 개의 구상성단 M15, M30, M53, NGC 5053, NGC 5466에 대한 g, r, i 필터의 색등급도에 각각의 등연령곡선을 적용하여 모델에 따른 구상성단의 특성을 분석하였다. $Y^2$-isochrones를 이용한 (g-r, r) CMD의 분석 결과, BaSTI와 DSEP 모델에 비해 0.1~0.3만큼 거리지수가 크고, 성단의 나이는 1~3Gyr 정도 어리게 측정됨을 확인할 수 있었다. 더불어 SDSS 관측으로부터 얻어진 구상성단에 대한 색등급도와 비교 분석과정을 수행하여, 다른 망원경에서의 사용가능 여부를 확인하였다. 이 연구를 통하여 각 모델에 따른 등연령곡선의 차이를 확인하고, 현재 여러 망원경에서 사용되고, 앞으로 여러 대형망원경에서 사용될 ugriz 필터 체계에 $Y^2$-Isochrones를 적용할 수 있는 타당성을 제시하고자 한다.

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The Crystal and Molecular Structure of Theophylline Hydrochloride (Theophylline 鹽酸鹽의 結晶 및 分子構造)

  • Chung Hoe Koo;Hyun So Shin;Sun Suk Oh
    • Journal of the Korean Chemical Society
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    • v.22 no.2
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    • pp.86-94
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    • 1978
  • The crystal and molecular structure of theophylline hydrochloride has been determined from X-ray data by Patterson techniques. The structure has been refined by block-diagonal least-squares and Fourier synthesis on three dimensional data. The unit cell is orthorhombic, space group $P_{na21}$, with a = 14.01, b = 11.49, c = 6.77${\AA}$, and contains four molecules. The final R value based on 743 observed reflexions is 12.2%. The intramolecular distances are similar to those in other compounds containing a purine or pyrimidine group. The molecules are nearly planar and are stacked in layers parallel to the (001)plane. The chlorine atom is coordinated to N(1) atom at a distance of 3.06${\AA}$. The structure is stabilized mainly by van der Waals interactions; however, a short N${\cdot}{\cdot}{\cdot}$Cl contact of length $3.06\AA$, which is slightly less than the expected van der Waals separation, suggest that weak charge transfer interaction may be present. The relationship between this structure and the known structures of theophylline monohydrate and caffeine monohydrate are discussed.

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Numerical Analysis Method of Overlay Model for Material Nonlinearity Considering Strain Hardening (변형률 경화를 고려한 오버레이 모델의 재료비선형 수치해석기법)

  • Baek, Ki Youl
    • Journal of Korean Society of Steel Construction
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    • v.19 no.3
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    • pp.291-301
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    • 2007
  • The overlay model is a certain kinds of numerical analysis method to present the material non-lineariy which is represented the baushinger effect and the strain hardening. This model simulates the complex behavior of material by controlling the properties of the layers which like the hardening ratio, the section area and the yield stress. In this paper, the constitutive equation and plastic flow rule of each layer which are laid in the plane stress field are obtained by using the thermodynamics. Two numerical examples were tested for the validity of proposed method in uniaxial stress and plane stress field with comparable experimental results. The only parameter for the test is the yield stress distribution of each layers.

Adsorption Characteristics and Moisture Content Prediction Model of Coffee with Water Activity and Temperature (수분활성과 온도변화에 따른 커피의 흡착특성 및 흡착량 예측모델)

  • Youn, Kwang-Seop;Choi, Yong-Hee
    • Korean Journal of Food Science and Technology
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    • v.22 no.6
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    • pp.690-695
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    • 1990
  • The adsorption characteristics of coffee were mvestigated at $5, 15, 25, and 35^{\circ}C$ under various water activities such as 11, 32, 57, 75 and 90% and prediction models were developed by optimization program. The moisture adsorption isotherm curves were similar to the typical sigmoid type. The values of equilibrium moisture content and the monolayer moisture content were highest in the Freeze Dried, which was due to porous structure by the drying method. In the result of adjusting the isotherm models in this paper, Halsey model generally gave the best fit for isotherms of coffee. Prediction model for equilibrium moisture content was established with water activity and temperature. Adsorption prediction models were also developed with water activity, with water activity and time, and with water activity, time and temperature, respectively.

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Effects of Attrition Milling in Wheat Flour on Starch Damaged of Dough and Bread Baking Properties (소맥분 제분시 발생되는 손상전분이 제빵 적성에 미치는 영향)

  • 주옥수;정용면
    • Food Science and Preservation
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    • v.8 no.4
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    • pp.434-441
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    • 2001
  • The purpose of this research is the establishment of optimal processing and the quality improvement of confectionary analysis of the damaged starch content of flour. I studied the rheological and bread making properties of the dough containing different damaged starch content. I examined rheological and physico- chemical characteristic farinograph, extensograph and amylograph with DNS, CWRS and SW containing 6.5%, 8.2%, 9.0%, 9.0% and 10.5% of damaged starch. And I measured the hardness and specific volume and performed the functional survey by rheometer for quality control. In the amylogram, at the damaged starch content 9.5% at such the maximum viscosity was 900 B.U. the volume of bread fermention tolerance were increased. In addition, the extensegram after 135 min showed that maximum resistance of the dough were 570 B.U at the damaged starch contents of 9.5% and the bread had homogeneous air cells and internal structures at the damaged starch contents of 9.5% at which the area(A), resistance(R) and R/E value of the dough were highest.

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The Crystal and Molecular Structure of N-Acetyl-L-cysteine (N-Acetyl-L-cysteine의 결정 및 분자구조)

  • Young Ja Lee;Il-Hwan Suh
    • Journal of the Korean Chemical Society
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    • v.24 no.3
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    • pp.193-200
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    • 1980
  • The crystal structure of N-acetyl-L-cysteine, $C_5H_9NO_3S,$ has been determined from three dimensional photographic intensity data $(CuK{\alpha}$ radiation) by single crystal X-ray diffraction analysis. There is one formula unit in the triclinic unit cell with a = 7.04(3), b = 5.14(2), c = 8.25(3) ${\AA}$, ${\alpha}$ = 106(2), ${\beta}$ = 51(1), ${\gamma}$ = 124(2)$^{\circ}$ and space group P$_1$, The structure was solved by the direct method and refined by the full matrix least-squares method. The final R value is 12.3% for 629 observed reflections. The C-carboxyl group and the N-acetyl group are very neary planar. The molecule appears to form with neighboring molecules a hydrogen bond, $O-H{\cdot}{\cdot}{\cdot}O(3)$ of length 2.59${\AA}$.

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