• Archives of Pharmacal Research
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• 제19권1호
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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.

• 대한화학회지
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• 제57권6호
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• pp.721-725
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• 2013

Reaction between 2-pyridinecarboxylic acid (Hpic) and $K_3[Cr(O_2)_4]$ give complex $[Cr(pic)_3].H_2O$ (1) which is characterized by elemental analysis and spectroscopic methods (FT-IR, Raman) and X-ray crystallography. In the crystal structure of 1, chromium atom with coordinated by three nitrogen and three oxygen atoms has a distorted octahedral geometry. Also a water molecule is incorporated in crystal network. Each water molecule acts as hydrogen bond bridging and connects two adjacent complexes by two $O-H{\cdots}O$ hydrogen bonds.

• Bulletin of the Korean Chemical Society
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• 제35권12호
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• pp.3495-3501
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• 2014

A novel crystal, the mono-protonated metformin acetate (1), was obtained and characterized by elemental analysis, IR spectroscopy and X-ray crystallography. It was found that one of the imino group in the metformin cation was protonated along with the proton transfer from the secondary amino group to the other imino group. Its crystal structure was then compared with the previously reported diprotonated metformin oxalate (2). The difference between them is that the mono-protonated metformin cations can be linked by hydrogen bonding to form dimers while the diprotonated metformin cations cannot. Both of them are stabilized by intermolecular hydrogen bonds to assemble a 3-D supermolecular structure. The four potential tautomer of the mono-protonated metformin cation (tautomers 1a, 1b, 1c and 1d) were optimized and their single point energies were calculated by Density Functional Theory (DFT) B3LYP method based on the Polarized Continuum Model (PCM) in water, which shows that the most likely existed tautomer in human cells is the same in the crystal structure. Based on the optimized structure, their Wiberg bond orders, Natural Population Analysis (NPA) atomic charges, molecular electrostatic potential (MEP) maps were calculated to analyze their electronic structures, which were then compared with the corresponding values of the diprotonated metformin cation (cation 2) and the neutral metformin (compound 3). Finally, the possible tautomeric mechanism of the mono-protonated metformin cation was discussed based on the observed phenomena.

• 한국결정성장학회지
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• 제7권2호
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• pp.197-206
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• 1997

6H-SiC 위에 SiC 에피층이 화학 기상 증착(CVD)에 의하여 성장되었다. 성장된 SiC 에피층의 결정구조는 X-선 회절과 Raman 분광을 사용하여 조사되었으며, 이 에피층은 6H-SiC로서 성장되었음을 확인하였다. 수정된 Lely법으로 성장된 한 SiC 결정 분말의 결정구조를 확인하기 위하여 전형적인 SiC polytype들의 X-선 회절상을 계산하였으며, 측정된 X-선 회절상과 비교하여 이 SiC 결정에는 15R-SiC가 약간 혼재되어 있음을 확인하였다.

• Archives of Pharmacal Research
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• 제13권2호
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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.

• 대한화학회지
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• 제14권1호
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• pp.123-126
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• 1970

The approximate crystal structure of benzidine monoperchlorate has been determined by single crystal X-Ray diffraction technique and patterson method. As the molecule has a center of symmetry in it and location of perchlorate ion is symmetrically on the mirror plane in the unit cell, perchlorate ion is forming hydrogen bond with two -$NH_2$ groups in the different molecule. Thus, one molecule of benzidine and perchloric acid combines 1:1 by mole ratio.

• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.846-848
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• 2009

Two modifications of the ${\alpha}\;and\;{\beta}$ forms of propyl mercaptan nickel(II) cluster, [$Ni_6(SCH_2CH_2CH_3)_{12}$], have been synthesized and their crystal structures have been determined by single-crystal X-ray diffraction. The alkyl groups are away from $Ni_6$ ring in $\alpha$ form whereas they are near to the Ni atom in $\beta$ form. The distance of Ni-H in $\beta$ form [2.576(5) $\AA$] is much shorter than that in $\alpha$ form [3.101(2) $\AA$]. In the crystal lattice of $\beta$ form, the whole structure forms a flower shape.

• Archives of Pharmacal Research
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• 제19권2호
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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.

• 한국분말재료학회지
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• 제19권4호
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• pp.285-290
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• 2012

The present study was focused on the analysis of the electric and thermal properties of spark plasma sintered $Bi_{0.5}Sb_{1.5}Te_3$ thermoelectric material. The crystal structure, microstructure, electric and thermal properties of the sintered body were evaluated by measuring XRD, SEM, electric resistivity, Hall effect and thermal conductivity. The $Bi_{0.5}Sb_{1.5}Te_3$ sintered body showed anisotropic crystal structure. The c-axis of the $Bi_{0.5}Sb_{1.5}Te_3$ crystal aligned in a parallel direction with applied pressure during spark plasma sintering. The degree of the crystal alignment increased with increasing sintering temperature and sintering time. The electric resistivity and thermal conductivity of the $Bi_{0.5}Sb_{1.5}Te_3$ sintered body showed anisotropic characteristics result from crystal alignment.

• Applied Microscopy
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• 제45권3호
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• pp.183-188
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• 2015

Due to the miniaturization of semiconductor devices, their crystal structure on the nanoscale must be analyzed. However, scanning electron microscope-electron backscatter diffraction (EBSD) has a limitation of resolution in nanoscale and high-resolution electron microscopy (HREM) can be used to analyze restrictive local structural information. In this study, three-dimensional (3D) automated crystal orientation and phase mapping using transmission electron microscopy (TEM) (3D TEM-EBSD) was used to identify the crystal structure relationship between an epitaxially grown CdS interfacial layer and a $Cu(In_xGa_{x-1})Se_2$ (CIGS) solar cell layer. The 3D TEM-EBSD technique clearly defined the crystal orientation and phase of the epitaxially grown layers, making it useful for establishing the growth mechanism of functional nano-materials.