4-(4-Methoxyphenyl)-1-phenylpyridine-2,6(1H,3H)-dione

In the title compound, C18H15NO3, the pyridine-2,6-dione ring adopts an envelope conformation. The phenyl ring lies approximately perpendicular to the mean plane of the pyridine-2,6-dione ring [dihedral angle =81.5 (1)degrees], while the methoxyphenyl ring is tilted to the same plane by a dihedral angle of 34.8 (1)degrees. Intermolecular C-H center dot center dot center dot O interactions link the molecules into chains along [100].

An infrared spectroscopic study of the incommensurate transitions and related phase changes in K2Pb[Cu(NO2)6] and [N(CH3)4]2MX4 (M = Mn, Co, Cu or Zn and X = Cl or Br)

K2Pb[Cu(NO2)6] and [N(CH3)4]2MX4 (M = Mn, Co, Cu or Zn and X = Cl or Br) undergo phase transitions which involve incommensurate phases. The transitions have been investigated by examining the changes in the NO2 and CH3 vibration bands in the i.r. spectra. Splitting and broadening of some of the bands across the incommensurate transitions are discussed in the context of geometrical restrictions in the incommensurate phases. The phase transitions have also been characterized using differential scanning calorimetry.

Phase relations in the system Ta-Rh-O and thermodynamic properties of TaRhO4

Phase relations in the system Ta-Rh-O were determined by analysis of quenched samples corresponding to thirteen compositions inside the ternary triangle after equilibration at 1273 K. All the Ta-Rh alloys were found to be in equilibrium with Ta2O5. Only one ternary oxide TaRhO4 was detected. Based on phase relations in the ternary system, a solid-state electrochemical cell, incorporating calcia-stabilized zirconia as the electrolyte, was designed to measure the standard Gibbs energy of formation (Delta G degrees, J mol(-1)) of TaRhO4 in the temperature range from 900 to 1300 K. For the reaction, 1/2 beta-Ta2O5 + 1/2 Rh2O3(ortho) -> TaRhO4 Delta G degrees = -42993 + 5.676T (+/- 85) The calculated decomposition temperatures of TaRhO4 are 1644 +/- 5K in pure O-2 and 1543 +/- 5K in air at a total pressure p(o) = 0.1 MPa. Thermodynamic properties of TaRhO4 at 298.15K have been evaluated from the results. The limited experimental thermodynamic data for Rh-rich alloys available in the literature are in fair accord with Miedema's model. The Gibbs energies of formation of the different phases in the binary system Ta-Rh were estimated based on these inputs, consistent with the binary phase diagram. Based on the thermodynamic information on the stability of various phases, an oxygen potential diagram for the system Ta-Rh-O at 1273K was constructed. Also presented are temperature-composition diagrams for the ternary system at constant oxygen partial pressures (po(2)/p(o) = 0.212 and 10(-6)) calculated form the basic data.

Evaluation Of Diffusion-Coefficient And Ionic Mobility In (Nh4)4fe(Cn)6.1.5 H2o

The diffusion coefficient, D, and the ionic mobility, μ, in the protonic conductor ammonium ferrocyanide hydrate have been determined by the isothermal transient ionic current method. D is also determined from the time dependence of the build up of potential across the samples and theretical expressions describing this build up in terms of double exponential dependence on time are obtained. The values obtained are D=3.875×10−11m2s−1 and μ=1.65×10−9 m2V−1s−1.

Structure of (6S,13bR)-1,2,3,5,6,13b-hexahydro-6-isopropyl-8H-pyrrolo[1',2':1,2]pyrazino[3,4,-b]quinazoline-5,8-dione

C17H19N302, monoclinic, P21, a = 5.382 (1), b = 17.534(4), c = 8.198(1)/L ,8 = 100.46(1) °, Z= 2, d,, = 1.323, dc= 1.299 Mg m-3, F(000) = 316, /~(Cu .Ka) = 0.618 mm -1. R = 0.052 for 1284 significant reflections. The proline-containing cispeptide unit which forms part of a six-membered ring deviates from perfect planarity. The torsion angle about the peptide bond is 3.0 (5) ° and the peptide bond length is 1.313 (5)A. The conformation of the proline ring is Cs-Cf~-endo. The crystal structure is stabilized by C-H... O interactions.

High-Pressure Nmr And Compressibility Evidence For A Phase-Transition In The Protonic Conductor (NH4)4Fe(CN)6.1.5H2o

1H NMR at high hydrostatic pressures and compressibility studies show that the protonic conductor (NH4)4Fe(CN)6·1.5H2O undergoes a phase transition around 0.45 GPa. The transition is characterized by a large hysteresis. From the NMR studies, an activation volume of 6% is obtained below the phase transition, indicating the dominance of Frenkel defects.

Molecular characterisation, pathogenesis and fungicide sensitivity of Pythium spp. from table beet (Beta vulgaris var. vulgaris) grown in the Lockyer Valley, Queensland

Table beet production in the Lockyer Valley of south-eastern Queensland is known to be adversely affected by soilborne root disease from infection by Pythium spp. However, little is known regarding the species or genotypes that are the causal agents of both pre- and post-emergence damping off. Based on RFLP analysis with HhaI, HinfI and MboI of the PCR amplified ITS region DNA from soil and diseased plant samples, the majority of 130 Pythium isolates could be grouped into three genotypes, designated LVP A, LVP B and LVP C. These groups comprised 43, 41 and 7% of all isolates, respectively. Deoxyribonucleic acid sequence analysis of the ITS region indicated that LVP A was a strain of Pythium aphanidermatum, with greater than 99% similarity to the corresponding P. aphanidermatum sequences from the publicly accessible databases. The DNA sequences from LVP B and LVP C were most closely related to P. ultimum and P. dissotocum, respectively. Lower frequencies of other distinct isolates with unique RFLP patterns were also obtained with high levels of similarity (>97%) to P. heterothallicum, P. periplocum and genotypes of P. ultimum other than LVP B. Inoculation trials of 1- and 4-week-old beet seedlings indicated that compared with isolates of the LVP B genotype, a higher frequency of LVP A isolates caused disease. Isolates with the LVP A, LVP B and LVP C genotypes were highly sensitive to the fungicide Ridomil MZ, which suppressed radial growth on V8 agar between approximately four and thirty fold at 5 μg/mL metalaxyl and 40 μg/mL mancozeb, a concentration far lower than the recommended field application rate.

A novel approach to 6-DOF adaptive trajectory tracking control of an AUV in the presence of parameter uncertainties

In this paper, the trajectory tracking control of an autonomous underwater vehicle (AUVs) in six-degrees-of-freedom (6-DOFs) is addressed. It is assumed that the system parameters are unknown and the vehicle is underactuated. An adaptive controller is proposed, based on Lyapunov׳s direct method and the back-stepping technique, which interestingly guarantees robustness against parameter uncertainties. The desired trajectory can be any sufficiently smooth bounded curve parameterized by time even if consist of straight line. In contrast with the majority of research in this field, the likelihood of actuators׳ saturation is considered and another adaptive controller is designed to overcome this problem, in which control signals are bounded using saturation functions. The nonlinear adaptive control scheme yields asymptotic convergence of the vehicle to the reference trajectory, in the presence of parametric uncertainties. The stability of the presented control laws is proved in the sense of Lyapunov theory and Barbalat׳s lemma. Efficiency of presented controller using saturation functions is verified through comparing numerical simulations of both controllers.

Structure of 2-(2,6-dimethoxyphenyl)-2,5- dimethylbicyclo[3.2.1]octane-6,8-dione

C18H2204, orthorhombic, P212~21, a = 7.343 (4), b = 11.251 (4), c = 19.357 (4)A, Z = 4, Dr, ' = 1.20, D e = 1.254 g cm -3, F(000) = 648, p(MoKa) = 0.94 cm -~. X-ray intensity data were collected on a Nonius CAD-4 diffractometer and the structure was solved by direct methods. Full-matrix least-squares refinement gave R = 0.052 (R w = 0.045) for 1053 observed reflections. The stereochemical configuration at C(2) has been shown to be 2-exo-methyl-2-endo-(2,6-dimethoxyphenyl), i.e. (3) in contrast to the structure (2) assigned earlier based on its ~H NMR data.

Structures of mannose-6-phosphate isomerase from Salmonella typhimurium bound to metal atoms and substrate: implications for catalytic mechanism

Mannose-6-phosphate isomerase (MPI) catalyzes the inter-conversion of mannose 6-phosphate and fructose 6-phosphate. X-ray crystal structures of MPI from Salmonella typhimurium in the apo form (with no metal bound) and in the holo form (with bound Zn2+) and two other structures with yttrium bound at an inhibitory site and complexed with Zn2+ and fructose 6-phosphate (F6P) were determined in order to gain insights into the structure and the isomerization mechanism. Isomerization involves acid/base catalysis with proton transfer between the C1 and C2 atoms of the substrate. His99, Lys132, His131 and Asp270 are close to the substrate and are likely to be the residues involved in proton transfer. The interactions observed at the active site suggest that the ring-opening step is probably catalyzed by His99 and Asp270. An active-site loop consisting of residues 130-133 undergoes conformational changes upon substrate binding. Zn2+ binding induces structural order in the loop consisting of residues 50-54. The metal atom appears to play a role in substrate binding and is probably also important for maintaining the architecture of the active site. Isomerization probably follows the previously suggested cis-enediol mechanism.

Type II beta-turn conformation of pivaloyl-L-prolyl-alpha-aminoisobutyryl-N-methylamide: Theoretical, spectroscopic, and X-ray studies

Pivaloyl-L-Pro-Aib-N-methylamide has been shown to possess one intramolecular hydrogen bond in (CD3)2SO solution, by 1H-nmr methods, suggesting the existence of beta -turns, with Pro-Aib as the corner residues. Theoretical conformational analysis suggests that Type II beta-turn conformations are about 2 kcal mol-1 more stable than Type III structures. A crystallographic study has established the Type II beta-turn in the solid state. The molecule crystallizes in the space group P21 with a = 5.865 Å, b = 11.421 Å, c = 12.966 Å, beta = 97.55°, and Z = 2. The structure has been refined to a final R value of 0.061. The Type II -turn conformation is stabilized by an intramolecular 4 1 hydrogen bond between the methylamide NH and the pivaloyl CO group. The conformational angles are Pro = -57.8°, Pro = 139.3°, Aib = 61.4°, and Aib = 25.1°. The Type II beta-turn conformation for Pro-Aib in this peptide is compared with the Type III structures observed for the same segment in larger peptides.

Complexes of lanthanide nitrates with 2-N-(6-picoIyl)-benzamide

New complexes of lanthanide nitrates with 2-N-(6-picolyl)-benzamide of the formulae Ln2[6-pic-BA], [NO3l6 (Ln = Y and La-Yb) have been prepared and characterised by chemical analysis, infrared, molar conductance and electronic spectral data. Molar conductance data along with IR data point to the presence of co-ordinated nitrate groups. IR spectra prove the bidentate co-ordination of the ligand to the metal ion, through the oxygen of the secondary amide and the nitrogen of the heterocyclic ring. Electronic spectral studies in the visible region suggest an eight co-ordinate geometry around the metal ions.

Structure of (4S)-2,4-dimethyl-1,2-dihydropyrazino[2,1-b]quinazoline-3(4H),6-dione

C13HI3N302, orthorhombic, P2~2121, a = 17.443 (5), b = 11.650 (4), c = 5.784 (1)/~, Z = 4, d m = 1.456, d c = 1.429 Mg m -3, F(000) = 512, g(Cu Ka) = 0.843 mm-L The R index is 0.040 for 1358 significant reflections. The structure is stabilized by C-H...O interactions. The N-methylated eis peptide group which forms part of a six-membered ring is non-planar. The torsion angle about the peptide bond is -6.1 (4) ° and the peptide bond length is 1.337 (3) A.

1-Benzoyl-3-methyl-2,6-diphenyl-4-piperidone

In the title moleclue, C25H23NO2, the 4-piperidone ring adopts a boat conformation. The molecular conformation is stabilized by an intramolecular C-H center dot center dot center dot O hydrogen bond. In the crystal, molecules are connected through weak intermolecular C-H center dot center dot center dot O hydrogen bonds.