• Korean Journal of Crystallography
• /
• v.3 no.2
• /
• pp.67-71
• /
• 1992

The crystal structure of the title compound was determined from single crystal X-ray dirt fraction study : C16H16NO3, Mr=271.316, orthorh ombic, Aba2, a=15.750(3), b=13.470(2), c=13.356 (2) A, V=2833A, Z=8, Dx=1.26 Mgm-3, λ(MoK a) =0.71069A, r=0.51mm-2, F(000)=1136, T=291 K, R=0.0414 for 728 unique observed [F≥3e(F)] reflections and 240 parameters. The molecule is nearly planar within 0.2 A with the torsion angle -179(2)°for C(4)-C(7)-C(8)-C(9).The into rmolecular interactions are mainly by van der Waals force with the nearest intermolecular distance 3.647A between O(3) and C(4) translated by half unit along band c-axes.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.12
• /
• pp.4069-4073
• /
• 2012

Metallacyclodimeric complexes of $[(Me_4en)Pd(L)]_2(ClO_4)_4$ ($Me_4en$ = N,N,N',N'-tetramethylethylenediamine; L = dimethylbis(4-pyridyl)silane (dmps), methylvinylbis(4-pyridyl)silane (mvps)) have been synthesized, and their structures have been characterized by X-ray single crystallography. The skeletal structures consist of one 20-membered metallamacrocycle, two 5-membered metallacycles, and four pyridyl groups. The local geometry around the palladium(II) ion approximates to a typical square planar arrangement with four nitrogen donors. Delicate difference in catalytic effects on hydrogenation was investigated based on the structure of catalyst and substrates.

• Analytical Science and Technology
• /
• v.14 no.6
• /
• pp.535-539
• /
• 2001

One-dimensional coordination polymer of cadmium(II) complex, $[Cd(SCN)_2(C_4H_6N_2]_n$, has been prepared and characterized by X-ray single crystallography. Structure analysis reveals that each cadmium(II) atom is six-coordinated in distorted octahedral fashion with $CdS_2N_4$ composition. $CdS_2N_4$ composition contains two S and two N atoms from four thiocyanates and tow N atoms from two 4-methylimidazole ligands. Central cadmium(II) atoms are run in parallel to the a-axis and are doubly bridged with neighboring cadmium(II) atoms by the thiocyanate and isothiocyanate ligands. Thus, this complex has a one-dimensional polymer structure in which the 4-methylimidazole is in the trans conformation.

• Korean Journal of Crystallography
• /
• v.8 no.2
• /
• pp.132-137
• /
• 1997

The crystal structure of N,N'-di-tert-butoxycabonyl-2,7-diazabicyclo[3.3.0]oct-4-ene has been determined from single crystal x-ray diffraction study; C16H26N2O4, Triclinic, P1, a=11.119(1) Å, b=13.638(1) Å, c=6.214(1) Å, α=92.14(1)°, β=103.49(1)°, γ=73.35(1)°, V=877.4(2)Å3, T=293(2)K, Z=2, CuKα(λ=1.5418Å). The structure was solved by direct method and refined by full-matrix least squares to a final R=5.38% for 2389 unique observed F0>4σ(F0) reflections and 225 parameters.

• Korean Journal of Crystallography
• /
• v.8 no.2
• /
• pp.138-143
• /
• 1997

The crystal structure of isoimperatorin, f-[(3-methyl-2-butenyl)oxy]-7H-furo[3,2-g][1] benzopyran-7-one, has been determined from single crystal x-ray diffraction study; C16H14O4, Monoclinic, P21/c, a=8.865(1) Å, b=9.331(1) Å, c=16.156(1) Å, β=98.12(1)', V=1322.9(2) Å3, T=293(2)K, z=4, Cu Kα(λ=1.5418 Å). The structure was solved by direct method and refined by full-matrix least squares to a final R=5.72% for 1922 unique observed Fo>4o(F0) reflections and 182 parameters.

• Korean Journal of Crystallography
• /
• v.6 no.1
• /
• pp.27-35
• /
• 1995

The crystal structure of 1-tert-butoxycarbonyl-4-[N-(tert-butoxycarbonyl)-N-(ethoxycarbonylmethyl)amino]-3-phenylsulfonylpyrrolidind [C24H36O8N2S] has been from single crystal x-ray diffraction study ; C24H36O8N2S triclinic, p1, a=11.363(8)Å, b=11.589(6)Å, c=11.013(10)Å,α=95.32(6)°,β=98.64(7)°,γ=79.57(5)°,V=1406.8(18)Å3, t=293K, Z=2, CuKα(λ=1.5418Å). The molecular structure was solved by diredt method and refined by full-matrix least squares to a final R=9.78% for 3621 unique observed [F≥4σ(F)] reflections and 703 paramenters.

• Korean Journal of Crystallography
• /
• v.6 no.2
• /
• pp.98-102
• /
• 1995

The crystal structure of -Ethyl-1,4-dihydro-7-methyl-1,8-naphthyridin-4-one-3-carboxylic acid [Nalicixic Acid] has been determined from single crystal X-ray diffraction study; C12H12N2O3, monoclinic, P21/c, a=8.910(2)Å, b=13.145(3)Å, c=9.370(3)Å, β =100.06(2)°, V=1080.6Å, T=293K, Z=4, CuKα(λ=1.5418Å). The molecular structure was solved by direct method and refined by full-matrix least squares to a final R=0.055 for 1555 unique observed [F0>4σ(F0)] reflections and 166 parameters. The conformation of the molecule is stabilized by an intramolecular O(17)-H(17)…O(14) hydrogen bond [2.525(2)Å, 144.3(10)°].

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

• Bulletin of the Korean Chemical Society
• /
• v.15 no.11
• /
• pp.990-996
• /
• 1994

New ferrocene-based chelate amines, $Fe[C_5H_4CH(Me)NMe_2]_2\;(3), \;Fe[C_5H-3(CH(Me)NMe_2)(PPh_2)-1,2]_2\;(4),\;(C_5H_5)Fe(C_5H_3(CH_2NMe_2)(CH(CN)NMe_2-1,2)\;(6),\;and\;(C_5H_5)Fe(C_5H_3(CH_2NMe_2)(CH(Me)NMe_2-1,2)$ (7) have been prepared. The reaction and the coordination chemistry of 4 and other related compounds (S,R)-(1-N,N-dimethylaminoethyl)-2-dicyclohexylphosphino)ferrocene (CPFA) and 1,1'-bis-(diphenylphosphino)ferrocene (BPPF) with $Rh_2(OAc)_4(MeOH)_2$ were investigated. The reaction of the chiral ligand (S,R)-CPFA forms a complex of the type (${\eta}^1$-(S,R)-CPFA-P)$_2Rh_2(OAc)_4$ (8) in which the ligand is coordinated to both rhodium centers in a monodentate fashion through phosphorus. In contrast, the bisphosphine analogues such as BPPF and 4 afford chelate complexes of the type (${\eta}^2-PP)Rh_2(OAc)_4$ (9 & 10) where both ligands act as a chelate bidentate to a single rhodium atom. All these complexes were characterized by microanalytical and spectroscopic techniques. In one case, the structure of 8 was determined by X-ray crystallography. Crystals are monoclinic, space group C2 (No. 5), with a=26.389 (3), b=12.942 (1), c=11.825 (1) A, ${\beta}$=111.22(1)$^{\circ}$, V=3964.7 (8) $A^3$, Z=4, and $D_{calc}$=1.58 g $cm^{-3}$. Two Rh(II) centers are bridged by four $AcO^-$ groups in the ${\eta}^1$ : ${\eta}^1$ mode across a Rh-Rh single bond, and octahedral coordination at Rh(1) and Rh(1') is completed by axially coordinating (S,R)-CPFA and a briding $AcO^-$, respectively.

• Korean Journal of Crystallography
• /
• v.5 no.2
• /
• pp.100-107
• /
• 1994

A new Nl-pentenyl derivative of pyrimidines has been synthesized by an intramolecular (2+2) photocycloaddition and characterized by the single-crystal X-ray diffraction technique. The compound crystallizes in the rhombohedral system (R3, a=27.767(5)A c=6.390(2)A). In this structure, two 6-membered rings and a 4-membered ring are fused by the N-N or N-C bonds and the Tyidin Part adouts chair conformation. A pair of molecules related by an inversion center we held together through the hydrogen bonding interactions between N and O atoms of the uracil miety.