• Archives of Pharmacal Research
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• 제10권4호
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• pp.232-238
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• 1987

The molecular structure of naproxen determined by X-ray diffraction technique was refine to the final R-value geing 0.042. The compound was recrystallized from ethanol solution in monoclinic crystal system, space group $P2_1$ , with Z = 2, a = 13.375(5) $\AA$, b = 5.793(2) $\AA$, c = 7.914 $\AA$, $\beta$=93.91(3)$\AA$ and $d_{obs}$ = 1.26, $d_{calc}$ = 1.25 g/cm$^{3}$. The structure was solved by direct method and refined by block diagonal least squares procedure for 747 relfections (F .leq. 6.sigma.(F)). The molecules are connected by two intermolecular OH--O type hydrogen bonds.

• Bulletin of the Korean Chemical Society
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• 제23권12호
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• pp.1729-1732
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• 2002

The LB71350,(3S, 4R)-Epoxy-(5S)-[[N-(1-methylethoxy)carbonyl]-3-(methylsulfonyl)-L-valinyl]amino]-N-[2-methyl-(1R)-[(phenyl)carbonylpropyl-6-phenylhexanamide, is a novel HIV protease inhibitor. Its equilibrium solubility at room temperature was less than $40{\mu}g/mL.$ It was speculated that the low aqueous solubility might be due to the high crystalline lattice energy resulting from intermolecular hydrogen bonds. The present study was carried out to learn the solid-state characteristics of LB71350 using analytical methods such as NMR, FT-IR and XRD. $^{13}C$ Solid-state NMR, solution NMR, and FT-IR spectra of the various solid forms of LB71350 were used to identify the conformation and structure of the solid forms. The chemical shifts of $^{13}C$ solid-state NMR spectra suggest that the crystalline form might have 3 intermolecular hydrogen bondings between monomers.

• Bulletin of the Korean Chemical Society
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• 제30권8호
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• pp.1845-1850
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• 2009

We have performed replica-exchange molecular dynamics (REMD) simulations on the dimer formation of fibrilforming segments of $\alpha$-Synuclein (residues 71 - 82) using implicit solvation models with two kinds of force fields- AMBER parm99SB and parm96. We observed spontaneous formation of dimers from the extensive simulations, demonstrating the self-aggregating and fibril forming properties of the peptides. Secondary structure profile and clustering analysis showed that dimers with antiparallel $\beta$-sheet conformations, stabilized by well-defined hydrogen boding, are major species corresponding to global free energy minimum. Parallel dimers with partial $\beta$-sheets are found to be off-pathway intermediates. The relative instability of the parallel arrangements is due to the repulsive interactions between bulky and polar side chains as well as weaker backbone hydrogen bonds.

• Bulletin of the Korean Chemical Society
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• 제26권8호
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• pp.1229-1234
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• 2005

The conformational, configurtational behavior and the structure of N-2-(1,4-Dioxane)-N'-(4-methylbenzenesulfonyl)-O-(4-methylphenoxy) isourea 1 has been studied using DFT method. Calculations predict the imidoyl amino group of the dioxane ring prefers axial conformation and that the tosyl and tolyl groups about the C=N bond retain E configuration. The anomeric effect controls the population of dioxane ring conformers, and anomers. Intramolecular hydrogen bonds contribute to the stability of E isomers. The computational analysis of 1 complements the X-ray findings.

• Bulletin of the Korean Chemical Society
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• 제31권4호
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• pp.1004-1013
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• 2010

Three-dimensional superstructures of unique self-assemblies generated by exploring the conformational flexibility of various dipyrromethenes through creation of hydrogen-bonds with metal-halide anions are reported and the conformational diversity is thoroughly described in the solid and solution states by X-ray diffraction analysis and variable temperature NMR spectroscopy. The tetrahedral or octahedral structures of their precursors, various metal-dipyrromethene complexes, are also reported, based on the crystallographic data. STM images of the self-assemblies observed on graphite surfaces present interesting arrangements and appear as tubular bunches.

• 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.

• Bulletin of the Korean Chemical Society
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• 제33권7호
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• pp.2439-2442
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• 2012

In order to explore the effects of the solvent on the formation rate of polyynes, we investigated the absorption spectra of polyynes obtained by laser ablation of a graphite target in different solvents at 1064 nm. Polyynes so produced were confirmed by the Raman band around $2200cm^{-1}$ which corresponds to the carbon triple bonds. The production of polyynes by laser ablation turned out to be significantly affected by the ratio of the hydrogen and carbon atoms in the solvent molecule. No clear correlations were observed in the formation of polyynes for other properties of the solvent such bond dissociation energy, thermal conductivity, and total mass of hydrogen atoms per volume of solvent.

• Bulletin of the Korean Chemical Society
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• 제6권1호
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• pp.7-11
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• 1985

The crystal structure of phlorizin, a ${\beta}$ -D-glucopyranoside of a flavonoid dihydrochalcone phloretin, has been determined by single crystal diffraction methods using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with Cu $K{\alpha}$ radiation from a crystal with space group symmetry $P2_12_12_1$ and unit cell parameters a = 4.9094 (2), b = 19.109 (1), c = 23.275 (4) $\AA$. The structure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.047 for the 1697 observed reflections. The dihydrochalcone moiety is flat and fully extended. The glucose ring has the $^4C_1$ chair conformation and the conformation of the primary alcohol group is gauche-gauche. The crystal packing is dominated by an extensive hydrogen bonding pattern. There are one strong and two weak intramolecular hydrogen bonds in the phlorizin molecule.

• Bulletin of the Korean Chemical Society
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• 제4권3호
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• pp.123-127
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• 1983

The crystal structure of metoclopramide, $C_14H_22ClN_3O_2$, has been determined by X-ray diffraction techniques using diffractometer data obtained by the ${\omega}-2{\theta}$ scan technique with Mo $K\alpha$ radiation from a crystal with space group symmetry $P{\overline{1}}$ and unit cell parameters a = 7.500(1), b = 8.707(2), c = 13.292(2) ${\AA}$; ${\alpha}$ = 101.70(2), ${\beta}$ = 81.20(2), and ${\gamma}$ = $114.90(l)^{\circ}$. The sructure was solved by direct methods and refined by full-matrix least-squares to a final R = 0.055 for the 1524 observed reflections. The bent overall-conformation of the molecule seems to be determined mainly by the bifurcated intramolecular hydrogen bond from the amide nitrogen atom to the methoxy oxygen and the amine nitrogen atoms. The crystal packing consists of the hydrogen bonds, ${\pi}-{\pi}$ interaction and hydrophobic interaction.

• Bulletin of the Korean Chemical Society
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• 제12권5호
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• pp.525-529
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• 1991

A simple route is described for the selective functionalization of calixarene at the para positions of phenyl rings. Calix[4]arene tetraacetate 2, obtained from the treatment of calix[4]arene with acetic anhydride, undergoes Fries rearrangement to yield the diametrically para substituted p-diacetylcalix[4]arene 3 in 80% yield. The crystal and molecular strucutre has been determined by X-ray diffraction method. The crystals are orthorhombic, space group Pna21, with a = 11.121 (3), b = 10.374 (3), c = 21.690 (6) $\AA$ and Z = 4. The structure was solved by direct method and refined by full-matrix least-squares methods to final R of 0.036 for 1795 observed reflections. Each hydroxyl hydrogen atom is disordered over two positions. The macrocycle exists in the cone conformation which is determined by the strong circular intramolecular flip-flop type hydrogen bonds of phenolic OH, while crystal packing effects of the diametrically para-acetyl substituents seem to be responsible for the distortion of the cone conformation.