Structure of (N-(2-hydroxyphenyl)-salicylaldiminopiperidino) Ni(II) complex

The crystal and molecular structure of the title complex, C₁₈H₁₉N₂O₂Ni, has been determined by direct methods. The compound crystallizes in the monoclinic crystal system witha=22.973(1),b=5.212(1),c=27.076(1)Å, β=106.46(1)°, space groupC2/c,V=3109.1(6)ų, Z=8, andD _x=1.51g cm^?3. The nickel atom is in a slightly distorted square-planar environment of two oxygens [Ni(1)?O(1) 1.824(3) and Ni(1)?O(2) 1.856(3)Å] and two nitrogens [Ni(1)?N(1) 1.849(3) and Ni(1)?N(2) 1.932(3)Å] with O?Ni?N angles between 85.7(1) and 97.1(1)°. The nickel atom is 0.006 Å out of the plane of its ligands.     

Structure of N-(2-thiophenyl)-salicylaldimino-diethylamino nickel(II) complex

N-(2-thiophenyl)-salicylaldimino-diethylamino nickel(II) complex crystallizes in the orthorhombic crystal system witha=19.089(4),b=14.268(7),c=12.091(4) Å, space group Pbca,Z=8, andD _x =1.449 g cm^–3. The central nickel atom is coordinated with S, O, and N atoms. The coordination plane is nearly planar and nearly perpendicular to the diethylamine plane which consist of N(2), C(14), C(15), C(16), and C(17).     

Crystal Structure of N-Propargylcarbazole and N-(3-lodopropargyl)carbazole

An X-ray study of N-propargylcarbazole (I) and N-(3-iodopropargyl)carbazole (II) has been carried out. In the crystal II acetylenic groups form zigzag ladder-like infinite motives extended along the b axis. The motives are characterized by alternation of more close (and capable, in principle, of topochemical dimerization in crystal) and more distant pairs of acetylenic groups. A hypothetical possibility of topochemical polymerization in crystal II under uniaxial compression with formation of the ordered trans-polyacetylene is considered.     

Crystal and molecular structure of N-(bicyclo[5.1.0]octa-3,5-dien-2-yl)phthalimide, C16H13NO2

Single crystal X-ray diffraction analysis of the title compound revealed that the phthalimide substituent was endo with respect to the bicyclic ring system.     

N-(4-吡啶甲基)-L-丝氨酸铜配合物的合成、晶体结构和磁性

氨基酸还原希夫碱HL (N-(4-吡啶甲基)-L-丝氨酸)与CuCl2·2H2O在室温条件通过扩散法合成了配位聚合物{[Cu2(L)2(Cl)2]·H2O}n(I).采用元素分析、红外光谱、X-射线单晶衍射、粉末衍射和热重分析进行了表征.两个结晶学独立Cu(II) 包含于其晶体结构中,Cu1为变形八面体CuO2N2Cl2几何构型;Cu2则呈现略有变形的四方锥结构.Cu1和Cu2通过配体L-的吡啶氮原子以及氯离子的桥连作用连接为2D网状结构.变温磁化率实验表明在温度为2~300 K,配合物I表现为铁磁性耦合.     

The Synthesis,X-ray Structure Analysis and Photophysical Characterization of 2-(9-Anthrylmethylideneamino)-5-methylphenol

Abstract  

The Schiff base 2-(9-anthrylmethylideneamino)-5-methylphenol has been prepared in good yield (55%) from commercially available starting materials. The photophysical properties of this compound and its precursor have been determined. The room temperature absorption spectra of both in various solvents exhibited two π → π* transitions that had similar maxima, one that was more intense at approximately 260 nm and a weaker one at approximately 400 nm. Solutions of both compounds in methylcyclohexane and propanenitrile were luminescent at room temperature with maxima in the range 450–500 nm. The emission spectra of both at 77 K in methylcyclohexane solution were similar and exhibited vibrational structure with maxima in the range 460–522 nm. At room temperature and 77 K both compounds had short excited state lifetimes that characterized their emission as fluorescence. The title compound, C₂₂H₁₇NO, crystallized in the triclinic space group P[`\text1] P{\bar{\text{1}}} with a = 8.5533 (5) ?, b = 14.0926 (10) ?, c = 14.9382 (11) ?, α = 104.204 (6)°, β = 106.480 (5)°, γ = 105.091 (5)°, V = 1564.9 (2) ?³, T = 90 K, D _c = 1.322 Mg m⁻³, Z = 4, R = 0.033.     

Synthesis,X-ray Structure and Photo Chemistry of 2-(Methyl(1-Phenylvinyl)Carbamoyl)Phenyl Acetate

Abstract  

2-(Methyl(1-phenylvinyl)carbamoyl)phenyl acetate (SM), empirical formula C₁₈H₁₇NO₃, crystallizes in the triclinic space group, P−1, with unit cell parameters a = 9.10870(10) ?, b = 10.56940(10) ?, c = 16.1340(2) ?, α = 78.0590(10)°, β = 89.5080(10)°, γ = 86.6830(10)°, Z = 4. The 2-(methyl(1-phenylvinyl)carbamoyl)phenyl acetate (SM) molecule, upon irradiation of UV-light below 3,000 ?, releases acetate group to give six membered cyclic lactam 1 as the major product. The quantum yield for the lactam 1 was found to be 0.053. An alternate conrotatory 6-pi electron photochemically allowed electrocyclic ring closure reaction also occurs upon irradiation to give a six-membered cyclic zwitterionic intermediate which retains acetate as leaving group. A [1,5]-H shift would then give the isomerized product 2. The quantum yield for the lactam 2 was found to be 0.026. A minor oxidation product lactam 3 that retains the leaving group also formed, likely from loss of a proton and tautomerization of enol. The loss of one hydrogen molecule is the driving force for revival of aromaticity in the minor product 3. The quantum yield for the lactam 3 was found to be 0.012. The low value of total quantum yield (0.091) for photocyclization of SM can be explained as the photoproducts absorb light in competition with the photoreactant.     

Synthesis,Molecular Structure and Quantum Chemical Studies of N-(2-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine

Crystallography Reports - N-(2-Fluorophenyl)-1-(5-nitrothiophen-2-yl)methanimine has been synthesized and characterized by single-crystal X-ray determination. Molecular geometry from X-ray...     

Crystal Structure,Spectroscopic and DFT Computational Studies of N-(4-Fluorophenyl)-1-(5-Nitrothiophen-2-yl)methanimine

Crystallography Reports - A novel Schiff base compound was synthesized and characterized by IR spectroscopy and X-ray diffraction method. The compound crystallizes in monoclinic space group P21/c...     

Structure of N-5-Anilino-pentadien-(2,4)-ylidenaniliniumperchlorate,C17H17N2O4Cl

M_r=348.65, monoclinic, P2₁/n, a=11.088(2), b=17.521(3), c=8.845(2) Å, β=98.87(3)⁰, Z=4, V=1697.8(8) ų, D_x=1.368(1) Mgm⁻³, μ(MoKα)=0.256 mm⁻¹, λ(MoKα)=0.71069 Å, T=296 K. Final R=0.040 for 2454 independent reflections excluding those with |F₀|<4σ(|F₀|). Intensities were measured with an automatic diffractometer. The structure belongs to the openchained cyanines. Characteristic for this class of compounds is their nearly ideal polymethinic electron structure with its main geometrical features: equalisation of bond lengths, alternation of bond angles, planarity of the polymethinic chain. All three features are significantly to be observed in the structure. The bond angle alternation determines essentially the shape of the molecules and the molecular packing.     

Crystal Structure of N-(tert-Butyl)-1-(3,5-dioxo-2-phenyltetrahydro-4-isoxazolyl)cyclohexane Carboxamide

Abstract  The crystal structure of N-(tert-butyl)-1-(3,5-dioxo-2-phenyltetrahydro-4-isoxazolyl)-cyclohexane-carboxamide 1 has been determined. The title compound crystallized in the orthorhombic space group pbca with cell parameters, a = 10.6556(6) ?, b = 18.0132(11) ?, c = 19.5513(12) ?, v = 3752.7(4) ?³, Z = 8, D _cal = 1.269 Mg/m³ at T = 120 K. The structure refined by full-matrix least-squares procedures to find R ₁ = 0.0463 and wR ₂ = 0.0937 for 3059 reflections. The soxazole ring isn’t coplanar with the phenyl ring. Index Abstract  The crystal structure of N-(tert-butyl)-1-(3,5-dioxo-2-phenyltetrahydro-4-isoxazolyl)-cyclohexane-carboxamide 1 has been studied.      

The Crystal and Molecular Structure of an Antidepressant Drug (Isocarboxazid)

The crystal arid molecular structure of 5-methyl-3-isoxazole carboxylic acid 2-benzylhydrazine (isocarboxazid, C₁₂H₁₃N₃O₂), an antidepressant drug, has been determined by X-ray diffraction method and IR analysis. The compound crystallizes in the monoclinic space group P2₁/c, with a = 6.376(1), b = 14.131(1), c = 13.256(1) Å, β = 99.75(1)°. The structure has been solved by using SIR program and refined to R = 0.048. The benzene and isoxazoles rings are not coplanar and have a dihedral angle of 167.7(5)° between their respective planes. Some of the bond lengths and angles found in the molecule are distorted due to π-electron delocalization and strain. The infrared spectrum of isocarboxazid has been also reported and assignments have been suggested for some characteristic bands. These assignments were confirmed by X-ray analysis.     

Electronic Spectra of N-(P-Methoxybenzylidene)-P-N-Butylaniline (MBBA)

The ultraviolet absorption spectra of MBBA in the metastable and stable solids, the nematic, and the isotropic liquid states have been measured. Furthermore the spectra of dilute solutions and the linear dichroism spectra of nematic single liquid crystal in a homogeneous orientation have also been observed.     

Structure of a monoclinic polymorph of N-[4-(acetyloxy)-phenyl]acetamide, a prodrug of acetaminophen

The preparation, single crystal x-ray structure and the computed powder XRD pattern of a monoclinic polymorph of N-[4-(acetyloxy)phenyl]acetamide, a prodrug of acetaminophen, are reported. The polymorph crystallizes in the space group P2₁/n with Z = 4 and unit cell dimensions a = 7.219(2), b = 8.015(2), c = 16.575(2) Å, = 92.07(1)°, and V = 958.4(4) ų. Infinite spiral molecular arrays result from intermolecular head-to-tail hydrogen bonding between the amidic H atom of one molecule and the acetoxy carbonyl oxygen atom of a 2₁-related molecule.     

Order Parameters and Distribution Function of 4'-(N-(p-Pentyloxy Carbonyloxy-Benzylidene)Amino) Valerophenone in Smectic Phase from X-ray Diffraction Measurements

Abstract

X-ray diffraction studies of 4'-(N (p-pentyloxycarbonyloxy-benzylidene)amino)valerophenone (PCBAV in short) oriented by a magnetic field is reported here. The compound has a smectic A phase which is identified by X-ray studies and texture studies. Orienta-tional order parameters (p ₂) and (P ₄) have been determined from the calculation of f(β), the orientational distribution function. An approximate expression for the angular part of the potential of the mean field is obtained from the temperature variation of the orientational distribution function. The value of d, the layer thickness, and D, the intermolecular distance, have been calculated. An approximate value for the translational order parameter τ₁ and average value of the root mean square displacement ?z²?½ are given. We could not get an accurate estimate of the translational order parameter due to the inaccuracy in the measurement of the intensity of the inner ring.     

The crystal and molecular structure of N-(methylsulfonyl)-N-(2,6)-(dimethylphenyl)methanesulfonamide

The title compound, crystallizes in the triclinic space group witha=8.232(4),b=9.159(2),c=10.230(3)Å. =74.07(3)°, =72.50(4)°, =63.65(3)° andZ=2. The structure was solved by direct methods and refined by full matrix least squares methods toR=0.054 for 1817 observed reflections. The plane containing the nitrogen and sulfur atoms is perpendicular to the aromatic plane. One of the S–O bonds in each methanesulfonyl group is in nearly eclipsed conformation with the N–C bond.     

The crystal structure of a N-(2-thiophenyl)-salicylaldiminopiperidino nickel(II) complex

The crystal and molecular structure of the title complex, C₁₈H₁₉N₂OSNi, has been determined by direct methods. The compound crystallizes in monoclinic crystal system witha=11.968(1),b=12.182(1),c=12.399(1) Å, =115.23(1)°, space group P2₁/n. Nickel is in a slightly distorted square-planar environment of two nitrogens [1.881(2) and 1.952(2) Å] and one oxygen [1.856(3) Å] and one sulphur [2.138(2) Å] atom. Ni is 0.005 Å out of the plane of its ligands.     

Growth of K(Cl,Br) crystals from aqueous solutions in an X-ray field

The influence of X-rays of different wavelength on the degree of structural quality of K(Cl, Br) crystals of mixed composition grown from aqueous solutions is considered. It is found by the methods of chemical etching, X-ray analysis, pycnometric density, and atomic-force microscopy that X-ray irradiation leads to the formation of crystals with a more perfect substructure and surface morphology and a decrease of the dislocation density and concentration of pores and cavities containing the mother liquor. It is shown that X-ray irradiation can promote preferential incorporation of less electronegative components into the crystal lattice of a solid solution.     

Crystal and Molecular Structure of <Emphasis Type="Italic">N</Emphasis>-(Phenylthio)phthalimide

The title compound N-(Phenylthio)phthalimide has been synthesized and characterized by FT-IR, NMR, and X-ray single-crystal determination. The compound crystallizes in the triclinic sp. gr. \(P\bar 1\) with Z = 2. The title compound is not planar. The dihedral angle between the phthalimide and phenyl ring systems is 77.41(8)°. The crystal structure is stabilized by intermolecular π...π and C–H...π interactions.