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...     

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,Crystal Structure and Hirshfeld Surface Analysis of Ethyl 4-(4-(2-Bromoethyl)-1H-1,2,3-triazol-1-yl)benzoate

Crystallography Reports - The title compound, C13H14BrN3O2, was synthesized by click chemistry (CuAAC) using 4-bromobut-1-yne and ethyl 4-azidobenzoate. Its molecular structure was determined by 1H...     

Synthesis,Crystal Structures and Fluorescence Properties of Ni (II) and Cu (II) Complexes with 1-(Furan-2-ylmethylene)-4-phenylthiosemicarbazone

Abstract  

Two coordination complexes, NiL ₂ and CuL ₂ {L = bis[1-(furan-2-ylmethylene)-4-phenylthiosemicarbazone]}, were synthesized and determined by X-ray crystallography. Both crystallize in the Orthorhombic system, space group Pbcn, with lattice parameters: a = 11.935 (2) Å, b = 15.314(3) Å, c = 12.952(3) Å and Z = 4 for Ni (II); a = 20.850(4) Å, b = 15.049(3) Å, c = 7.5633(5) Å and Z = 4 for Cu (II). In both complexes, the central metal atom is coordinated in a distorted square-planar with two ligands through two S and N atoms, respectively. The EA, UV, IR and TG-DTG were studied and the possible structures of the complexes were speculated. Moreover, the fluorescence of the complexes were studied. The results reveal that copper complex can emit purple fluorescence in solvents.     

1,3-Bis(4-Pyridinylcarbonyl)-2-Imidazolidinethione and Its First Cluster Complex: Synthesis,Crystal Structure and Luminescence Properties

Abstract  The first cluster complex of 1,3-bis(4-pyridinylcarbonyl)-2-imidazolidinethione (4-bpit) with CuI was prepared and characterized. Single crystal X-ray diffraction analysis established that the compound crystallizes in the monoclinic system, space group C2/m, with a = 15.601(3), b = 12.438(3), c = 12.570(3)?, β = 110.02(3), Z = 4, V = 2291.8(8)?³. This compound is also a coordination polymer with one-dimensional double-ribbon structure containing the adaptable rhomboid Cu₂I₂ cluster unit. The solution-state luminescence spectra showed that the high-energy emission may be associated with a ligand-to-ligand charge-transfer excited state. Graphical Abstract  The first cluster complex of 1,3-bis(4-pyridinylcarbonyl)-2-imidazolidinethione (4-bpit) with CuI was prepared and characterized. This compound is also a coordination polymer with one-dimensional double-ribbon structure containing the adaptable rhomboid Cu₂I₂ cluster unit. The solution-state luminescence spectra showed that the high-energy emission may be associated with a ligand-to-ligand charge-transfer excited state.     

Crystal Structure of Zinc(II) Complexes with 2-Ethyl-3-hydroxy-4H-pyran-4-thione and 2-Ethyl-3-hydroxy-4H-pyran-4-selenone

Crystallography Reports - Zn(II) complexes with 2-ethyl-3-hydroxy-4H-pyran-4-thione, [Zn(ehpt)2], and 2-ethyl-3-hydroxy-4H-pyran-4-selenone, [Zn(ehps)2], were synthesized and characterized by...     

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...     

Synthesis and Crystal Structure of [2-(4-chlorobenzoyloxy)-5-methylphenyl]-(4-methylphenyl)methanone

[2-(4-Chlorobenzoyloxy)-5-methylphenyl]-(4-methylphenyl)methanone was synthesized and characterized by spectroscopic and X-ray diffraction methods. The molecule crystallizes in the monoclinic space group P2₁/c with cell parameters a = 13.7530(19) Å, b = 10.0560(19) Å, c = 13.469(3) Å, β = 100.630(7)° and Z = 4. There is a large discrepancy between the carbonyl group bond lengths of ketone and the ester. The structure exhibits intermolecular hydrogen bonds of the type C–H···O.     

Synthesis,Crystal and Molecular Structure of Cd2(sacch)4(Im)4

The title compound has been synthesized and its crystal structure determined at room temperature. Cd₂(Sacch)₄(Im)₄ F.W. = 1225.83, monoclinic. Space group: C2/c, Z = 4, a = 20.065(3) Å, b = 11.164(4) Å, c = 20.697(6) Å, β = 94.69(5)°, The coordination polyhedron of Cd(II) correspond to a five-coordinate trigonal-bipyramid. In the title complex, two of the saccharin groups act as monodentate ligands. The other two act as bidentate ligands. The two Cd(II) ions are bridged by the two bidentate saccharin groups and the distance is 4.75 Å.     

Synthesis and Crystal Structure of (E)-1-(2,3-Dihydroxybenzlidene)-4,4-Dimethythiosemicarbazide

Abstract  

The Schiff base C₁₀H₁₃N₃O₂S is monoclinic, having unit cell parameters a = 9.788(1) ?, b = 9.615(1) ?, c = 12.605(1) ?, β = 108.41(1)° and V = 1125.56(2) ?³ and belongs to P2_1/n space group. The molecule is almost planar. The two hydroxyl groups present on the phenyl ring are involved in intermolecular H-bonding, which results in the stacking of molecules in the anti-parallel fashion leading an interesting network of channels. Besides this C–H⋯π and π–π (edge to edge) interactions appear to provide stability to the crystal lattice.     

Synthesis and Crystal Structure of Tetrabutylammonium 4-(2-Bromothiophene-5-Sulfanilamide)-Benzoate

Abstract  

Tetrabutylammonium 4-(2-bromothiophene-5-sulfanilamide)-benzoate crystallizes in C_2/C lattice with a = 18.3389(17), b = 16.540(16), c = 15.8280(15) ?, β = 116.959(2), V = 4279.5(7) ?³, Z = 4, and R = 0.0560. In the structure a very short centrosymmetric hydrogen bond and C=O···Br halogen bond interactions, together with N–H···O and C–H···O hydrogen bonds give a three-dimensional network.     

2-甲基4-(4-(吡啶-3-乙炔基)苯基)-3-丁炔-2-醇的合成及晶体结构

由1,4-二碘代苯出发,经过两步Sonogashira偶联反应合成了标题配合物2-甲基4.(4-(吡啶-3-乙炔基)苯基)-3-丁炔-2-醇.通过1H NMR、13C NMR核磁共振、Ⅹ-射线单晶衍射等手段对化合物的结构进行了表征.结果表明,该化合物晶体属于单斜晶系,空间群为P21/c.晶体学参数:a=3.3321 (4) nm,b=1.00539(11) nm,c=0.89158(10) nm,α =90.00°,β=92.442(2)°,y=90.00°,V=2984.2(6) nm3,Z =4.     

Synthesis,Characterization, Crystal Structure,and Thermal Analysis of 4-[(3-acetylphenyl)amino]-2-methylidene-4-oxobutanoic Acid

4-[(3-Acetylphenyl)amino]-2-methylidene-4-oxobutanoic acid (1) is synthesized by a ring opening reaction of itaconic anhydride with 3-aminoacetophenone and characterized by FT-IR, ¹H NMR, UV-Vis, TGA, DTA, and single crystal X-ray diffraction. The crystal of 1 belongs to triclinic unit cell in the P-1 space group with the unit cell dimensions a = 4.9485(3), b = 5.3614(6), c = 22.457(2) Å, α = 88.295(8), β = 89.379(7), γ = 84.495(7), and Z = 2 The crystal structure is solved by direct methods using single-crystal X-ray diffraction data collected at room temperature and refined by full-matrix least-squares procedures to a final R-value of 0.0467 for 1623 observed reflections. Intermolecular N&;sbnd;H?…O and O&;sbnd;H?…O hydrogen bonds links the molecules into chains along [010] direction. In addition the thermal stability of the 1 is determined by using DTA, TGA analysis, and wavelength absorption at λ_max = 297 nm is determined by UV-Vis spectrophotometer.     

Synthesis and Crystal Structure of 2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole Ethanol Solvate 0.25 Hydrate

Abstract  

2-Amino-4-(4-hydroxyphenyl)-5-propylthiazole was synthesized by the reaction of α-bromo-1-(4-hydroxyphenyl)-1-pentone with thiourea. The crystal structure of its ethanol solvate 0.25 hydrate, C₁₂H₁₄N₂OS···C₂H₅OH···0.25·H₂O, was determined by X-ray diffraction analysis. The crystal belongs to monoclinic system, space group C2/c with a = 20.9046(10), b = 10.1057(5), c = 30.0017(15) ?, β = 105.5850(10)°, Z = 8, M _r = 569.77, V = 6105.0(5) ?³, D _c = 1.240 g/cm³, μ = 0.214 mm⁻¹, F(000) = 2440, the final R = 0.0598 and wR = 0.1825 for 5,911 observed reflections [I > 2σ(I)]. Compound (1) is composed by two non-coplanar ring systems of phenol and thiazole. The structure displays extensive O–H···N, N–H···O and O–H···O intermolecular hydrogen bonds.     

Synthesis and Crystal Structure of 3-Methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole

Abstract  

The title compound, 3-methyl-4-phenyl-5-(2-pyridyl)-1,2,4-triazole was synthesized by reaction of diphenylphosphazoanilide with N-acetyl-N′-(2-pyridoyl)hydrazine. Crystals suitable for X-ray analysis were obtained from a mixed solution of water and ethanol in a one-to-one volume ratio. The crystal is orthorhombic, space group P2₁2₁2₁ with crystallographic parameters: a = 19.414(4) Å, b = 17.172(3) Å, c = 7.4850(15) Å, β = 90.00°, μ = 0.079 mm⁻¹, V = 2495.3(8) Å³, Z = 8, Dc = 1.258 g/cm³, F(000) = 992, T = 295(2) K. The X-ray results showed that in the crystal structure of the title compound, the 1,2,4-triazole, pyridine and benzene rings are not coplanar.     

Synthesis,Crystal Structure and Fluorescent Study of Bis(2-(2-hydroxyphenyl)benzimidazolate)zinc with Ethanol Solvate

Abstract  The zinc(II) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Zn(2-(2-hydroxyphenyl)benzimidazolate)₂]·C₂H₅OH (1 · C₂H₅OH) has been synthesized and characterized by X-ray crystallography and photoluminescent analysis. The complex crystallizes in monoclinic space group P2₁/c with cell parameters a = 10.156(1) ?, b = 25.771(3) ?, c = 9.674(1) ?, α = 90°, β = 103.641(2)°, γ = 90°, Z = 4, V = 2460.4(4) ?³. The central Zn(II) is four-coordinate and has a tetrahedral geometry. The steady-state and time-resolved photoluminescent spectra for the title compound have also been studied. The emission property can be ascribed to ligand-centered charge-transfer transition (LCCT) with π → π* property. Index Abstract   A new co-crystal of Zn(II) complex of 2-(2-hydroxylphenyl)benzimidazole with ethanol solvate has been prepared, characterized by X-ray crystallography and fluorescent studies.