• Journal of Integrative Natural Science
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• v.7 no.2
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• pp.92-102
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• 2014

The crystal structure of the title compounds with both coumarin and sulfonamide moieties were examined. These two groups have very special for their pharmaceutical and medicinal properties have been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group C2/c with unit cell dimension a = 28.633(3) ${\AA}$, b= 9.3215(7) ${\AA}$ and c= 24.590(2) ${\AA}$ [alpha & gamma=$90^{\circ}$ beta= $115.976(3)^{\circ}$]. In the structure The S1 atom shows a distorted tetrahedral geometry, with O1-S1-O2 [119.74 $(2)^{\circ}$] and N1-S1-C5 [$105.57(1)^{\circ}$] angles deviating from ideal tetrahedral values are attributed to the Thrope-Ingold effect. The sum of bond angles around N1 ($316.2(1)^{\circ}$) indicates that N1 is in sp2 hybridization. The Pyridine ring adopts boat conformation and pyran rings adopt a sofa conformation. The carboxylate group of atoms were disordered over two positions with site occupancy factors 0.598 (9):0.402 (9). Crystal structure and packing is stabilized by $C-H{\ldots}O$ intra and inter molecular hydrogen bond interactions.

• Korean Journal of Crystallography
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• v.6 no.2
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• pp.63-68
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• 1995

The crystal structure of fenothiocarb(S-4-phenoxybutyl dimethylthiocarbamate), C13H19NO2S is monoclinic, space group P21/c, a=9.045(1)Å, b=14.577(2)Å, c=10.727(2)Å, β=103.56(1)°, Z=4, V=1375.20(6)Å3, Dc=1.23g/cm3, λ(Mo-Kα)=0.71069Å, μ=2.3cm-1, F(000)=544, temperature : 293±3K, R=0.049 for 1543 unique observed reflections. The structure was determined by direct method and refined by full-matrix least squares method. The molecules are contacted to the c axis with two fold screw and van der Waales force.

• Bulletin of the Korean Chemical Society
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• v.22 no.11
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• pp.1224-1230
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• 2001

Single crystals of nanocomposite [GaO4Al12(OH)24(H2O)12][Al(OH)6Mo6O18]2(OH)${\cdot}$30H2O, 2, were obtained by the reaction between [GaO4Al12(OH)24(H2O)12]7+ and [Mo7O24]6- clusters in an aqueous solution, analogously to the [AlO4Al12(OH)24(H2O)12][Al(OH)6Mo6O18]2(OH)${\cdot}$29.5H2O nanocomposite, 1. The crystal structure of 2 was determined by single crystal x-ray diffraction; space group $C2}c$ (No. 15), a = 27.418(2) $\AA$, b = 15.647(2) $\AA$, c = 23.960(4) $\AA$, $\beta$ = $102.850(9)^{\circ}$, V = 10,021.5(20) $\AA3$ , Z = 4. Detailed analysis of the structural data show that the clusters are held by intimate hydrogen bondings of the surface O2- and OH- groups of the clusters as well as the ionic interactions between the oppositely charged cluster ions.

• Bulletin of the Korean Chemical Society
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• v.14 no.6
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• pp.713-717
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• 1993

The crystal structure of the potassium salt of penicillin V has been studied by the X-ray crystallographic methods. Crystal data are as follows; potassium 3,3-dimethyl-7-oxo-6-phenoxyacetoamido-4-thia-1- azabicyclo[3.2.0]-heptane-2${\alpha}$-carboxylate, $K^+{\cdot}C_{16}H_{18}N_2O_5S^-$, $M_r$= 388.5, triclinic, Pl, a= 9.371 (1), b= 12.497 (2), c= 15.313 (2) ${\AA},\;{\alpha}= 93.74\;(2),\;{\beta}=99.32\;(1),\;{\gamma}=90.17\;(1)^{\circ},\;V=1765.7\;(2)\;{\AA}^3$, Z=4, $D_m=1.461\;gcm^{-1},\;{\lambda}(Cu\;K{\alpha})=1.5418\;{\AA},\;{\mu}=40.1\;cm^{-1}$, F(000)=808, T=296 K. The structure was solved by the heavy atom and difference Fourier methods with intensity data measured on an automated four-circle diffractometer. The structure was refined by the full-matrix least-squares method to a final R= 0.081 for 3563 observed $[I_0{\geq}2{\sigam}(I_0)]$ reflections. The four independent molecules assume different overall conformations with systematically different orientations of the phenyl groups although the penam moieties have the same closed conformations. There are intramolecular hydrogen bonds between the exocyclic amide nitrogen and phenoxy oxygen atoms. The penam moiety is conformationally very restricted although the carboxyl and exocyclic amide groups apparently have certain rotational degrees of freedom but the phenyl group is flexible about the ether bond despite the presence of the intramolecular N-H${\cdots}$O hydrogen bond. There are complicated pseudo symmetric relationships in the crystal lattice. The penam moieties are related by pseudo 20.5 screw axes and the phenyl groups by pseudo centers of symmetry. The potassium ions, related by both pseudo symmetries, form an infinite zigzag planar chain parallel to the b axis. Each potassium ion is coordinated to seven oxygen atoms in a severely distorted pentagonal bipyramid configuration, forming the infinite hydrophilic channels which in turn form the molecular stacks. Between these stacks, there are only lipophilic interactions involving the phenyl groups.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.21 no.5
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• pp.453-457
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• 2008

In this thesis, piezoelectric properties and sintering properties of PCW-PNN-PZT+0.5 wt%$MnO_2$ ceramics adding $B_2O_3$ after creating the specimens with a general method. The lattice constant from the analysis of crystal structure showed that the crystal structure of ceramic features both rhombohdral and tetragonal structures and that the pychlore structure was decreased with the increase of the sintering temperature. The electromechanical coupling coefficient showed its maximum of 31 % in the sintered specimens at $1050^{\circ}C$, and its minimum of 20 % in the sintered specimens at $1150^{\circ}C$. The mechanical quality coefficient marked the maximum of 139 at the sintering temperature of $1150^{\circ}C$.

• Korean Journal of Crystallography
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• v.6 no.2
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• pp.103-110
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• 1995

The crystal structure of 1-Cyclopropyl-7-(2,7-diazabicyclo[3.3.0]oct-4-en-7-yl)-6-fluoro-8-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid (HCI salt) has been determined from single crystal x-ray diffraction study ; C20H21N3O4FCl, Monoclinic, C2/c, a=28.349(2)Å, b=11.941(2)Å, c=12.806(2)Å, β=96.428(9)°, V=4307.8Å3, T=296(2)K, Z=8, CuKα(λ=1.5418Å). The molecular structure was solved by direct method and refined by full-matrix least squares to a final R=4.96% for 2258 unique observed F0>4σ(F0) reflections and 293 parameters. The conformation of the molecule is stabilized by an intramolecular O(28)-H(28)…O(25) [2.517(4)Å, 156.7(447)°] hydrogen bond. Intermoleculars distances correspond to van der Waals contacts.

• Korean Journal of Crystallography
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• v.4 no.1
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• pp.6-10
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• 1993

11 β ,17 β -dihydroxy-9a-fluoro-l7a-methyl androst-4-en-3-one (Fluoxymesterone), CgoH29 FO,, orthorhombic, P2,2,2,, a=13.468(5) A, b= 19.554 (2)A, c=6.578(9)A, a=b=r=90˚, A (CuKa)=1.5406 A , Dm=1.289cm-3, Dc=1.299cm-3 and Z=4 at T=298k. The structure was solved by direct method using seminvariants of ggg Parity group and refined by the full-matrix least-square method, resulting model with reliability factor R=0.069 for 1098 unique reflection over 3σ . Ring A is an 1β-2a-half chair, 5 ring has a highly symmetrical chair conformation, C ring is in a distorted chair conformation and D ring is a 13aenveLope conformation. In the crystal structure, the molecules are packed with a hydrogen bond of 011-H23‥‥03(0.5+x, 1.5-y, 1.0-z) [1.94(9) A of H‥‥0.2.786(9)A of 0‥‥0 and 165(8) ˚ of

• Analytical Science and Technology
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• v.20 no.4
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• pp.355-360
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• 2007

The title complex, $(C_3H_{12}N_2)[\{Cd(H_2O)(C_6H_5O_7)\}_2]{\cdot}6H_2O$, I, has been prepared and its structure characterized by FT-IR, EDS, elemental analysis, ICP-AES, and X-ray single crystallography. It is triclinic system, $P{\bar{1}}$ space group with a = 10.236(2), b = 11.318(2), c = $13.198(2){\AA}$, ${\alpha}=77.95(1)^{\circ}$, ${\beta}=68.10(1)^{\circ}$, ${\gamma}=78.12(1)^{\circ}$, V = $1373.5(3){\AA}^3$, Z = 2. Complex I has constituted by protonated 1,3-diaminopropane cations, citrate coordinated cadmium(II) anions, and free water molecules. The central cadmium atoms have a capped trigonal prism geometry by seven coordination with six oxygen atoms of three different citrate ligands and one water molecule. Citrate ligands are bridged to three different cadmium atoms. Each cadmium atom is linked by carboxylate and hydroxyl groups of citrate ligand to construct an one-dimensional ladder-type assembly structure. The polymeric crystal structure is stabilized by three-dimensional networks of the intermolecular O-H${\cdots}$O and N-H${\cdots}$O hydrogen-bonding interaction.

• Korean Journal of Crystallography
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• v.11 no.4
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• pp.231-237
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• 2000

CMR Materials RE/sub 1-x/Ca/sub x/MnO₃(RE=La, Nd, A=Ca, Sr) were grown using the floating zone image furnace with halogen lamps as heat source. The growth condition was at 2∼10 mm/hr growth rate in air atmosphere, were 445∼50 rpm and 20∼25 rpm of rotation rate of feedrod and growing crystal, respectively. The grown crystals showed shiny black color and annealed at 1500℃ in a box furnace to release the residual stress during cooling. Characterization analyses of the crystal were carried out using XRD and SEM. The crystal structure of Nd/sub 0.7/Ca/sub 0.3/MnO₃ was analyzed with smart CCD XRD was lattice parameter of a=5.425(4)Å, b=5.434(4)Å, and c=7.712(5)Å, an orthorombic system with space group of pbnm.

• Korean Journal of Crystallography
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• v.10 no.1
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• pp.1-8
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• 1999

Two conformational isomers of p-tert-butylcalix[4]arene hexanoate were prepared from the reaction of-p-tert-butylcalix[4]arene and hexanoly chloride in the presence of AlCl3 in CH2Cl2 and their structures were determined by NMR spectra and X-ray diffraction as a cone and a 1,3-alternate conformer, respectively. The crystal of cone conformer (C68H96O8·(CH3)2CO) is triclinic, P, a=15.066(1) , b=16.063(1) , c=16.365(1) , α=79.75(2)o, β=109.95(2)o, γ=80.32(0)o, V=3602.7(4) 3, Z=2. The intensity data were collected on Simens SMART diffractometer/CCD area detector. The structure was solved by direct method and refined by least-squares calculations to a final R value of 0.144 for 4638 observed reflections. The molecular conformation is distorted symmetric cone with the flattening A and D phenyl rings. The crystal of 1,3-alternate conformer (C68H96O8·2CHCl3) is orthorhombic, Pca21, a=34.586(5) , b=10.207(3) , c=20.394(4) , V=7199(3) 3, Z=4. The intensity data were collected on an Enraf-Noninus CAD-4 Diffractometer with a graphite monochromated Mo-K radiation. The structure was solved by direct method and refined by least-squares calculations to a final R value of 0.152 for 2241 observed reflections. The molecule has a pseudo mirror symmetric 1,3-alternate conformation.