Synthesis,Characterization, and Crystal Structure of (E)-4-(2-(4-Cyanobenzylidene)hydrazinyl)benzonitrile Dimethyl Sulfoxide Hemisolvate

Crystallography Reports - (E)-4-(2-(4-Cyanobenzylidene)hydrazinyl)benzonitrile dimethyl sulfoxide hemisolvate, C15H10N4 ⋅ 0.5C2H6OS is synthesized following a green protocol and its crystal...     

4-(2-Methylphenyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2,5-dione (I) and 4-(4chlorophenyl)-1,2,3,4,5,6,7,8-octahydroquinazoline-2,5-dione (II)

The crystal and molecular structures of the title compounds have been determined by x-ray structure analysis. The compounds (I) and (II) crystallize in space groups P2₁2₁2₁ and 12/a respectively. The structures were solved by direct methods and refined to R = 0.058 and R = 0.046. The saturated pyrimidine-2-one ring in both structures deviates from the planarity. There are two intermolecular hydrogen bonds in (I) and (II). The configuration at C4 in (I) is S.     

Conformational polymorphism of N-(4-butoxyphenyl)-4-(4′-nitrophenyl)-2-thiazolamine

Crystallography Reports - The molecular and crystal structures of three concomitant polymorphic modifications of N-(4-butoxyphenyl)-4-(4′-nitrophenyl)-2-thiazolamine are investigated by X-ray...     

Synthesis and crystal structure of 4-(p-methoxyphenyl)-3, 5-bis(4-pyridyl)-1,2,4-triazole

The 4-(p-methoxyphenyl)-3,5-bis(4-pyridyl)-1,2,4-triazole has been synthesized and its crystal structure has been determined by X-ray diffraction methods. It crystallizes in the monoclinic space group P2₁/n, with a = 12.5832(6) Å, b = 7.0512(5) Å, c = 18.4669(12) Å, = 96.826(1)°, and D_calc = 1.345 g cm^–1 for Z = 4. In the structure, two pyridyl rings, phenyl ring, and triazole ring do not share a common plane. The most favored orientation of the pyridyl rings in the crystal is that their planes are inclined toward opposite directions with respect to the triazole ring.     

Synthesis,Crystal Structure,Spectroscopic and Electronic Properties of (E)-Trans-2-(2-(Biphenyl-4-ylmethylene)Hydrazinyl)-4-(3-Methyl-3-Phenylcyclobutyl)Thiazole

Abstract  

A new compound of (C₂₇H₂₅N₃S) has been synthesized and characterized by ¹H NMR, ¹³C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2₁/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned. The crystal structure is stabilized by N–H···N inter molecular hydrogen bonding. In addition to the molecular geometry and dimeric structure from X-ray experiment, the optimized molecular geometry for monomer and dimer, vibrational frequencies, atomic charges distribution, and total energies of the title compound in the ground state have been calculated using ab initio method. Density Functional Theory (B3LYP) and Hartree-Fock (HF) methods with basis sets 6-31G(d, p) and 3-21G were used in the calculations. Calculated frequencies are in good agreement with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions.     

Synthesis,Characterization, and Crystal Structure of 3,3,6,6-Tetramethyl-9-(4-Methoxyphenyl)-10-(4-Chlorophenyl)-1,8-Dioxodecahydroacridine Dimethyl Sulfoxide

Crystallography Reports - By following one-pot synthesis, an acridinediones derivative compound 3,3,6,6-tetramethyl-9-(4-methoxyphenyl)-10-(4-chlorophenyl)-1,8-dioxodecahydroacridine dimethyl...     

Mesomorphic Properties of the 4-(4-n-Alkoxybenzoyloxy)-Benzylidene-4-n-Alkoxyanilines and 4-(4-n-Alkoxybenzoyloxy)-3-Methoxy-Benzylidene-4-n-Alkoxyanilines

Transition temperatures, transition enthalpies and X-ray results are reported for 4-(4-n-heptyloxybenzoyloxy)-benzylidene-4-n-alkoxyanilines, 4-(4-n-nonoxybenzoyloxy)-benzylidene-4-n-alkoxyanilines and their 3-methoxy-benzylidene substituted derivatives.     

Synthesis and Molecular Structure of 2-(4-Chlorophenyl)-3-(phenyl-amino)-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one

Crystallography Reports - 2-(4-Chlorophenyl)-3-(phenylamino)-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one, C20H14N3OSCl was synthesized and its crystal structure was determined by...     

Synthesis and X-ray structure of 3-(4-methyl phenyl)-2-(4-biphenyl)-1,3-thiazolidin-4-one

The title compound (C₂₂H₁₉NOS) was synthesized, characterized and structure was determined by X-ray diffraction method. It crystallizes in the monoclinic space group P2₁/c with cell parameters a = 22.181(2) Å, b = 6.0760(4) Å, c = 13.349(3) Å, = 95.615(3)^, and {Z = 4}. The final residual factor is 0.0625 for 1724 reflections with I > 2(I). 4-thiazolidinone ring moiety shows twisted conformation.     

Crystal Structure and Hirshfeld Surface Analysis of (E)-1-(4-Bromophenyl)-2-(2,2-Dichloro-1-(4-Fluorophenyl)vinyl)diazene

Crystallography Reports - The CuCl-catalyzed olefination with CCl4 in the presence of tetramethylethylenediamine in DMSO leads to the formation of...     

Mesomorphic Properties of Di- (4 - Alkoxyphenyl) and Di- (4 - Alkanoyloxyphenyl) Tetrathiafulvalenes

The polymorphism of the di- (4 - alkoxyphenyl) and di- (4 - alkanoyloxyphenyl) tetrathiafulvalenes (TTF) is investigated. In the dialkoxy series, the short chain derivative exhibits a smectic G phase and a nematic phase. The latter phase disappears in the long chain derivative. The dialkanoyloxy derivatives exhibit a smectic G phase (for short chains) and a smectic C phase (for long chains). A plot of the mesormorphic-isotropic transition temperatures against the number of carbon atoms of the substituent shows the usual odd-even effect. Some tetra (alkoxyphenyl) tetrathiafulvalenes are described, unfortunately they have no mesomorphic properties.     

Crystal structure ofcis-bis[1-(2-thienyl)-4, 4,4-trifluoro-1,3-butanedionato]-bis (4-methylpyridine)nickel(II)

The crystal structure of the 4-methylpyridine adduct of bis[1-(2-thienyl)-4, 4,4-trifluoro-1,3-butanedionatolnickel(II) was determined by a three-dimensional x-ray analysis using counter data. The crystals are monoclinic,C2/c, witha = 9.330,b = 18.278,c = 17.855 Å, and = 95.1°. The structure was refined by full-matrix least squares toR = 0.10. The molecule has a two-fold axis, and both enantiomers withcis configuration occur in the crystal. The solvation by 4-methylpyridine is shown to weaken the chelate bonds in the same way as doestrans hydration.     

Crystal Structure of 1-(4-(5,6-Dihydropyridazin-1(4H)-yl)Phenyl)-N-Methylmethanesulfonamide

Crystallography Reports - The title compound, 1-(4-(5,6-dihydropyridazin-1(4H)-yl)phenyl)-N-methylmethanesulfonamide (C12H17N3O2S), was isolated as an impurity during the preparation of sumatriptan...     

Synthesis, characterization, and structural analysis of ethyl (2Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate

Ethyl (2Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate was prepared by reacting the lithium salt of ethyl cyanoacetate with (Z)-O-methyl-4-chloroben-zohydroximoyl fluoride. This compound crystallizes in space group Pbca,with lattice constants a=7.5740(15) ?, b=11.337(2) ?, and c=30.424(5) ? at 110 K. Characterizations include spectrometric identifications employing IR, UV, and ¹H and ¹³C NMR. The compound exists in the solid as the enamine tautomer, with the cyano group cis to the 4-chlorophenyl group (the Z configuration). The C=C and C–N bond distances are 1.3930(16) ? and 1.3278(16) ?, respectively. The N–H group forms a bifurcated hydrogen bond with acceptors C=O (intramolecular) and C≡N (intermolecular).Supplementary material CCDC-289444 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, by e-mailing data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; Fax: +44(0)1223-336033.