Methods were developed for the synthesis of 3-butyl-2-(3-oxobutenyl)benzofurans and 3-(3-furylbenzofuran-2-yl)acrylic acids on the basis of 3-furyl-2-(3-oxobutyl)benzofurans.

Perovskite KTaO a belongs to the class of virtual ferroelectrics that possess ferroelectric properties under external influence (such as electric field, mechanical stress, etc.) or after inclusion of small amounts of impurities. Substitution of K ions by Li ions in crystalline KTaO a results in a phase transition. As the mechanism of such phase transitions is mainly defined by anharmonic thermal atomic vibrations and by peculiarities of chemical bonds in perovskite-type crystals (Lines and Glass [1]), it is interesting to investigate the latter in K1_ J CLi ; tTa03 samples. We report the results of a high-precision X-ray diffraction study of three different specimens with the compositions K T a 0 3 1, K 0 9 5 Li 0 0 5 TaO 3 2 and K 0 . 8 5 L i 0 1 5 T a O 3 3. The details of the X-ray diffraction experiments with all specimens are given in Table 1. Transparent K 1 _ x Li J C Ta0 3 single crystals have been grown by spontaneous crystallization from their melt by a method owing to one of the authors (P.P.S.). The mean chemical composition and concentrations of impurities were controlled using a microanalyzer CAMEBAX-301. N o impurities were found in the samples within the accuracy limits of the measurement. A ferroelectric phase transition is usually observed in imperfect K T a 0 3 crystals, but no transition was found in pure K T a 0 3 crystals (Buzin et al. [2]). The mean concentrations of Li were estimated from the compositions of the melts.

The molecular and crystal structure of bis(4-aza-9-fuorenone)dibromocopper(II) [CuL 2Br2] was determined by X-ray diffraction. The organic molecule is coordinated in the monodentate fashion with participation of lone electron pairs of heterocyclic nitrogen atoms of 4-aza-9-f1uorenone. The coordination unit parameters were calculated by DFT with PBE functional. The Cu-Br and Cu-N coordination bonds are covalent, the electron pairs of the ligand are transferred to the vacant orbitals of the central ion. The computational methods adequately reproduce the structure of the IR spectrum of the complex.

The sodium hydrogen oxovanadate [Na 2 (H 2 O) 8 ] 2 H 2 [V 10 O 28 ] · 4H 2 O was synthesized and studied by TGA, X-ray diffraction, and NMR and IR spectroscopy. The crystals are triclinic, space group P 1̅ , a = 8.545(7) Å, b = 10.827(2) Å, c = 11.627(2) Å, α = 105.48(3)°, β = 99.38(3)°, γ = 101.29(3)°, V = 989.9(3) Å 3 , ρ(calcd) = 2,381 g/cm 3 , Z = 1.

Single stage reactions of 2-formylbenzoic acids with substituted 2-(1-aminoalkyl)phenols and 2-amino-phenylcarbinols give a novel series of isomeric isoindolobenzoxazinones. X-ray analysis was used to study the molecular structure of 9-bromo-5,5-diphenyl-5H-isoindolo[2,1- a ][1, 3]benzoxazin-11(6 a H)-one and 2-bromo-8,10-dimethyl-10H-isoindolo[1,2- b ][1, 3]-benzoxazin-12(4 b H)-one.

The sodium hydrogen oxovanadate [Na-2(H2O)(8)](2)H-2[V10O28] center dot 4H(2)O was synthesized and studied by TGA, X-ray diffraction, and NMR and IR spectroscopy. The crystals are triclinic, space group P (1) over bar, a = 8.545(7) angstrom, b = 10.827(2) angstrom, c = 11.627(2) angstrom, alpha = 105.48(3)degrees, beta = 99.38(3)degrees, gamma = 101.29(3)degrees, V = 989.9(3) angstrom(3), rho(calcd) = 2,381 g/cm(3), Z = 1.

Two antiviral agents, namely, 2,3-dihydroxybenzaldehyde 2,4-dinitrophenylhydrazone and 4-[(4-methylpiperazin-1-yl)imino]methyl-1,2-benzodiol, are studied by X-ray diffraction. The stereochemical features of the molecular structures of the compounds under investigation are discussed, and the possible correlation between the structure and biological activity with respect to hepatitis C virus RNA-dependent RNA polymerase is analyzed.

Seven complexes of manganese(II), copper(II), cadmium, silver(I), samarium(III), and praseodymium( III) with 3-hydroxy-4,6-dinitro-2-ethoxypyridine (HL) were isolated in the crystalline state and studied by IR and UV spectroscopy. The molecular and crystal structures of di(3-hydroxy-4,6-dinitro-2-ethoxypyridinato) diaquacopper(II) [CuL2(H2O)2] were determined. The coordination mode of the organic ligand L− is bidentate chelating through the O(2) oxygen atoms of the hydroxy group and the O(1) atom of the ethoxy group. The coordination polyhedron of the copper atom is a prolate tetragonal bipyramid (4 + 2) with two O(1) atoms in the axial positions (Cu-O(1) 2.413 Å) and two O(2) atoms of the two L−ligands and the O(7) atoms of the water molecules in the equatorial plane (Cu-O(2), 1.912 Å; Cu-O(7), 1.972 Å).

Reported is the synthesis of thieno[2,3-b]indoles from 2-furyl arylisothiocyanates using excess aluminum trichloride. The thieno[2,3-b]indoles were synthesized in good yield from the parent anilines, which in turn were obtained from the nitro compounds. A limited investigation into the scope of the reaction makes it difficult to predict the generality of the reaction; however, in the examples shown, the yields are reasonably good. A potential mechanism for the reaction is proposed and shown above. No evidence for this mechanism is given, but it appears to us to be plausible.

A study of the reaction of quinazoline derivatives with acid chlorides in the absence of acids has shown that alkyl 2-(4,4-diphenyl-1,2,3,4-tetrahydro-2-quinazolinylidene)acetates undergo C-acylation. The molecular structure of methyl 2-(4,4-diphenyl-1,2,3,4-tetrahydro-2-quinazolinylidene)-3-oxobutanoate has been investigated by X-ray analysis.

The reaction of (pentafluorophenyl)diphenylphosphine with C -ethoxycarbonyl-( p -methoxyphenyl) nitrile imine was used to synthesize [2,3,4,5-tetrafluoro-6-( p -methoxyphenylamino)phenyl]diphenylphosphine oxide whose reduction with trichlorosilane gave [2,3,4,5-tetrafluoro-6-( p -methoxyphenylamino)phenyl] diphenylphosphine, the first representative of tertiary ortho -arylamino-substituted arylphosphines. According to X-ray diffraction data, the principal steric characteristics of the phosphine are close to those known for triarylphosphines.

Mercury 7-amylthio-8-mercaptoquinolinate Hg[C9H5(SC5H11)NS]2 has been synthesized and studied by X-ray diffraction. The crystals are triclinic: a = 8.980(2) Å, b = 9.298(2) Å, c = 18.909(4) Å, α = 93.66(2)°, β = 98.00(2)°, γ = 62.25(2)°, V = 1383.7(5) Å3, ρcalcd = 1.74 g/cm3, Z = 2, space group P1̅. The structure is formed by neutral asymmetric complexes in which two 7-amylthio-8-mercaptoquinoline ligands coordinate, in a bidentate fashion (N,S), a mercury atom (Hg-S, 2.363(2) and 2.376(2) Å; Hg-N, 2.436(6) and 2.466(7) Å). The coordination polyhedron of mercury, which is a “swing” (2S+2N), has an SHgS bond angle equal to 173.5(1)°. Some structural features of the ligands in mercury, zinc and copper 7-amylthio-8-mercaptoquinolinates are discussed.

The interaction of 5-phenyltetrazolate anion with chloroform in strongly alkaline medium leads to the formation of tris(5-phenyltetrazol-1-yl)methane and 2-dichloromethyl-5-phenyltetrazole. The structures of tris(5-phenyltetrazol-1-yl)-methane and of its isomer tris(5-phenyltetrazol-2-yl)methane have been investigated by X-ray structural analysis and theoretical calculations carried out on the B3LYP/6-31G** basis.

Ammonium 9-molybdomanganate (NH 4 ) 6 [MnMo 9 O 32 ]·6H 2 O was synthesized and studied by single-crystal and powder X-ray diffraction, thermogravimetric analysis and IR spectroscopy. The crystals are trigonal, space group R32, a = 15.926(2) Å, c = 12.398(2) Å, V = 2723.3(7) Å 3 , M = 1646.75, Z = 3, ρ(calcd) = 2.98 g/cm 3 .

Two- and three-component condensations of paraformaldehyde with trifluoromethanesulfonamide, acetamide, trifluoroacetamide, 1H-benzotriazole, methanesulfonamide, and malonamide were studied. N-Hydroxymethyl derivatives of trifluoroacetamide and 1H-benzotriazole reacted with trifluoromethanesulfonamide to give N-(trifluoroacetylaminomethyl)- and N-(1H-benzotriazol-1-ylmethyl)-substituted derivatives of tri-fluoromethanesulfonamide, as well as N,N′-methylenebis(trifluoromethylsulfonamide) and N-(trifluoromethyl-sulfonylaminomethyl)trifluoroacetamide as transamination products. Three-component condensation of trifluoromethanesulfonamide with paraformaldehyde and methanesulfonamide led to the formation of 1-methylsulfonyl-3,5-bis(trifluoromethylsulfonyl)hexahydro-1,3,5-triazine, and the reaction of trifluoromethanesulfonamide with paraformaldehyde and malonamide gave 4,10-bis(trifluoromethylsulfonyl)-2,4,8,10-tetraazaspiro-[5.5]undecane-1,7-dione whose structure was proved by X-ray analysis.

The [Mn(H2O)4]3 · [MnMo9O32] · 2H2O complex was synthesized and studied by X-ray diffraction, thermogravimetry, powder X-ray diffraction, and IR spectroscopy. The crystals are trigonal: space group R32, a = 14.811(2) Å, c = 14.232(2) Å, V = 2703.7(8) Å3, M = 1848.5, Z = 3, ρ(calcd.) = 3.419 g/cm3.

Acid nickel oxovanadate, [Ni(H2O)6]2[H2V10O28] · 6H2O (I) was synthesized and studied by X-ray diffraction analysis, thermogravimetry, powder X-ray diffraction, and IR spectroscopy. The crystals are triclinic: space group \(P\overline 1 \), a = 8.869(2) Å, b = 10.869(2) Å, c = 11.116(2) Å, α = 65.14(3)°, β = 74.11(3)°, γ = 70.47(3)°, V = 907.41 Å3, ρ(calcd.) = 2.56 g/cm3, Z = 1.