2-Chloroquinoline-3-carbaldehyde

The quinolinyl fused ring system of the title compound, C10H6ClNO, is planar (r.m.s. deviation = 0.018 angstrom); the formyl group is slightly bent out of the plane of the fused ring system [C-C-C-O torsion angle = 8.2 (3)degrees].

2-Chlorobenzo[h]quinoline-3-carbaldehyde

The benzo[h] quinolinyl fused-ring of the title compound, C14H8ClNO, is planar (r.m.s. deviation = 0.016 angstrom); the formyl group is slightly bent out of the plane [the C-C-C-O torsion angle is 10.7 (4)degrees].

2-Chloro-8-methoxyquinoline-3-carbaldehyde

In the title compound, C11H8ClNO2, the quinoline fused-ring system is almost planar (r.m.s. deviation = 0.020 angstrom). The formyl group is slightly bent out of the quinoline plane [deviation of the O atom = 0.371 (2) angstrom].

2-Chloro-7-methylquinoline-3-carbaldehyde

The quinoline fused-ring system of the title compound, C11H8ClNO, is planar (r.m.s. deviation = 0.007 angstrom); the formyl group is bent slightly out of the plane [C-C-C-O torsion angles = -9.6 (5) and 170.4 (3)degrees].

2-Chloro-6-methoxyquinoline-3-carbaldehyde

The quinoline fused-ring system of the title compound, C11H8ClNO2, is planar (r.m.s. deviation = 0.0095 angstrom); the formyl group is slightly bent out of this plane [C-C-C-O torsion angles = -2.4 (3) and 175.9 (2)degrees].

1-(4-Chlorophenyl)-2-phenyl-2-(3-phenyl-1-isoquinolylsulfanyl)ethanone

The title compound, C29H20ClNOS, is a 1-substituted-3-phenylisoquinoline that crystallizes with four independent molecules in the asymmtric unit. The four molecules have similar C-S-C angles. The most noteworthy differences between the molecules relate to the inclination of the 3-phenyl subsituent with respect to the isoquinoline fused-ring [dihedral angles of 21.2 (1), 25.6 (2), 34.3 (1) and 36.5 (2)degrees].

1,1`-[4-(2-Methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-diyl]diethanone

In the title compound, C18H21NO3, the 1,4-dihydropyridine ring exhibits a flattened boat conformation. The methoxyphenyl ring is nearly planar [r.m.s. deviation = 0.0723 (1) angstrom] and is perpendicular to the base of the boat [dihedral angle = 88.98 (4)degrees]. Intermolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds exist in the crystal structure.

Interaction of substrate uridyl 3',5'-adenosine with ribonuclease A:a molecular dynamics study

A wealth of information available from x-ray crystallographic structures of enzyme-ligand complexes makes it possible to study interactions at the molecular level. However, further investigation is needed when i) the binding of the natural substrate must be characterized, because ligands in the stable enzyme-ligand complexes are generally inhibitors or the analogs of substrate and transition state, and when ii) ligand binding is in part poorly characterized. We have investigated these aspects i? the binding of substrate uridyl 3',5'-adenosine (UpA) to ribonuclease A (RNase A). Based on the systematically docked RNase A-UpA complex resulting from our previous study, we have undertaken a molecular dynamics simulation of the complex with solvent molecules. The molecular dynamics trajectories of this complex are analyzed to provide structural explanations for varied experimental observations on the ligand binding at the B2 subsite of ribonuclease A. The present study suggests that B2 subsite stabilization can be effected by different active site groups, depending on the substrate conformation. Thus when adenosine ribose pucker is O4'-endo, Gln69 and Glu111 form hydrogen-bonding contacts with adenine base, and when it is C2'-endo, Asn71 is the only amino acid residue in direct contact with this base. The latter observation is in support of previous mutagenesis and kinetics studies. Possible roles for the solvent molecules in the binding subsites are described. Furthermore, the substrate conformation is also examined along the simulation pathway to see if any conformer has the properties of a transition state. This study has also helped us to recognize that small but concerted changes in the conformation of the substrate can result in substrate geometry favorable for 2',3' cyclization. The identified geometry is suitable for intraligand proton transfer between 2'-hydroxyl and phosphate oxygen atom. The possibility of intraligand proton transfer as suggested previously and the mode of transfer before the formation of cyclic intermediate during transphosphorylation are discussed.

Tris(methyl 3-oxobutanoato-kappa O-2,O `)aluminium(III)

In the title compound, [Al(C5H7O3)(3)],three acac-type ligands(methyl 3-oxobutanoate anions) chelate to the aluminium(III)cation in a slightly distorted AlO6 octahedral coordination geometry.Electron delocalization occurs within the chelating rings.

Ethyl 2,6-dichloro-4-phenylquinoline-3-carboxylate

In the title compound,C18H13Cl2NO2,the quinoline ring system is almost planar (r.m.s.deviation 0.009 angstrom), and the phenyl and carboxylate planes are twisted away from it by 59.2 (1)and 65.9 (2)degrees,respectively.

1-(2-Chloroacetyl)-3-methyl-2,6-diphenylpiperidin-4-one

The asymmetric unit of the title compound, C20H20ClNO2, contains two crystallographically independent molecules of similar geometry. The piperidine ring adopts a distorted boat conformation in both molecules, in which the N atom assumes an almost planar configuration.

Ethyl 6-chloro-2-oxo-4-phenyl-1,2-dihydroquinoline-3-carboxylate

In the title compound,C18H14ClNO3,the dihydroquinolin-2-one ring system is almost planar (r.m.s.deviation = 0.033 angstrom).The carboxylate plane and the phenyl group are twisted away from the dihydroquinolin-2-one ring system by 50.3(1) and 64.9(1)degrees,respectively.In the crystal structure, inversion-related molecules form R-2(2)(8)dimers via pairs of N-H center dot center dot center dot O hydrogen bonds.

Novel 3-dimensional sixfold interpenetrating diamondoid networks of copper(I) coordination polymers of polypyridyl ligands - Syntheses,characterization and crystal structures

Two new coordination polymers [Cu(L-1)(2)](n)(ClO4)(n)center dot 2nH(2)O (1), [Cu(L-2)(2)](n)(ClO4)(n)center dot 2nH(2)O (2) of polydentate imine/pyridyl ligands, L-1 and L-2 with Cu(I) ion have been synthesized and characterized by single crystal X-ray diffraction studies, elemental analyses, IR' UV-vis and NMR spectroscopy. They represent 3-dimensional, sixfold interpenetrating diamondoid network structures having large pores of dimension, 35 x 21 angstrom(2) in 1 and 38 x 19 angstrom(2) in 2, respectively.

Search for chaos in neutron star systems: Is Cyg X-3 a black hole?

The accretion disk around a compact object is a nonlinear general relativistic system involving magnetohydrodynamics. Naturally, the question arises whether such a system is chaotic (deterministic) or stochastic (random) which might be related to the associated transport properties whose origin is still not confirmed. Earlier, the black hole system GRS 1915+105 was shown to be low-dimensional chaos in certain temporal classes. However, so far such nonlinear phenomena have not been studied fairly well for neutron stars which are unique for their magnetosphere and kHz quasi-periodic oscillation (QPO). On the other hand, it was argued that the QPO is a result of nonlinear magnetohydrodynamic effects in accretion disks. If a neutron star exhibits chaotic signature, then what is the chaotic/correlation dimension? We analyze RXTE/PCA data of neutron stars Sco X-1 and Cyg X-2, along with the black hole Cyg X-1 and the unknown source Cyg X-3, and show that while Sco X-1 and Cyg X-2 are low dimensional chaotic systems, Cyg X-1 and Cyg X-3 are stochastic sources. Based on our analysis, we argue that Cyg X-3 may be a black hole.

Bi4Ti3O12-5BiFeO(3) Aurivillius intergrowth: Structural and ferroelectric properties

Aurivillus intergrowth Bi4Ti3O12-5BiFeO(3) was demonstrated to be ferroelectric that evoked the possibility of achieving high temperature magnetoelectric property in this family of compounds. X-ray diffraction studies confirmed its structure to be orthorhombic [Fmm2; a=5.5061(11) A degrees, b=5.4857(7) A degrees, c=65.742(12) A degrees]. However, transmission electron microscopy established the random incidence of intergrowth at nanoscale corresponding to n=6 and n=7 members of the Aurivillius family. Diffuse ferroelectric orthorhombic to paraelectric tetragonal phase transition around 857 K was confirmed by dielectric and high temperature x-ray diffraction studies. Polarization versus electric field hysteresis loops associated with 2P(r) of 5.2 mu C/cm(2) and coercive field of 42 kV/cm were obtained at 300 K.