Structure of Organic Compound (E)-3-((S)1-Phenylethylamine)methylene R (+) Camphor

Crystallography Reports - The synthesis and crystal structure of (E)-3-((S)-1-phenylethylamine)methylene R-(+) camphor are discussed. The 1H NMR spectrum in a chloroform solution indicates the...     

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...     

Crystal Structure of (E)-1-(((3-nitrophenyl)imino)methyl)naphthalen-2-ol

Crystallography Reports - Formation of the title Schiff base compound (E)-1-(((3-nitrophenyl)imino)methyl)naphthalen-2-ol, C17H12N2O3 (1) was achieved by the condensation of...     

Crystal Structures of 2-Chloro-3-((3-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione and 2-Chloro-3-((4-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione

Crystallography Reports - 2-Chloro-3-((3-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione (1) and 2-chloro-3-((4-(trifluoromethyl)phenyl)amino)naphthalene-1,4-dione (2) were obtained according...     

Synthesis and Crystal Structure of bis [2-(3-(2-((2-Hydroxybenzylidene) Amino)Ethyl)Oxazolidin-2-yl)Phenol]Cerium (IV) 1,4-Dioxane Monosolvate

The metal complex, bis [2-(3-(2-((2-hydroxybenzylidene)amino)ethyl) oxazolidin-2-yl)phenol]cerium(IV) 1,4-dioxane monosolvate was synthesized and characterized by infrared, ¹H NMR, elemental analysis, single-crystal, and powder X-ray diffraction. The coordination polyhedra of cerium shows a distorted square-antiprismatic geometry. No classical hydrogen bonds were observed. The crystal packing was influenced by weak C-H···O (intermolecular) and van der Waals interactions.     

Single Crystal X-ray Study of 6-Phenyl-4-(p-tolyl)pyridin-2(1H)-one

Crystallography Reports - The title compound 6-phenyl-4-(p-tolyl)pyridin-2(1H)-one was synthesized via one-pot, three component reaction of (E)-1-phenyl-3-(p-tolyl)-2-propen-1-one, ethyl...     

Chemical Synthesis,X-ray Crystallography,Hirshfeld Surface Analysis,and Molecular Docking Studies of (E)-2-(((3-Bromophenyl)imino)methyl)-5-(diethylamino)phenol Schiff Base

Crystallography Reports - The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle...     

Crystal Structure of Decakis(μ-chloro)-tetrakis(1,2,4-triphenylcyclopentadienyl)-hexakis(tetrahydrofuran)-di-potassium-tetra-neodymium(III) Tetrahydrofuran Trisolvate

Journal of Chemical Crystallography - The crystal structure of decakis(μ-chloro)-tetrakis(1,2,4-triphenylcyclopentadienyl)-hexakis(tetrahydrofuran)-di-potassium-tetra-neodymium(III)...     

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...     

Structure of substituted 2-(phenoxy)benzimidazoles

The synthesis and X-ray diffraction study of 1-benzyl-2-[2-(5-ethyltetrazole-2-yl)-phenoxy]-1H-benzimidazole and 1-benzyl-2-[2-(5-ethyltetrazole-2-yl)-4-nitrophenoxy]-1H-benzimidazole single crystals have been performed. The oxidative splitting of an azo-hydrazone group of 1-(2-hydroxy-(5-nitro)phenyl)-3-ethyl-5-(benzylbenzimidazolyl)formazans, a break in the C2-N1 bond, the interaction of o-hydroxyl group of aryl fragment with oxygen, and the formation of new 2-(phenoxy)benzimidazoles are found to occur in the presence of perchlorate iron(III).     

Synthesis,Crystal Structure,and DNA Binding Studies of the 3-(2-(2-Hydroxybenzylidene)Hydrazinyl)Quinoxalin-2(1H)-One

Crystallography Reports - The Schiff base, 3-(2-(2-hydroxybenzylidene)hydrazinyl)quinoxalin-2(1H)-one has been synthesized by condensation of 3-hydrazinyl quinoxalin-2(1H)-one and salicylaldehyde...     

CaCo3 crystallization control by poly(ethylene oxide)–poly(propylene oxide)–poly(ethylene oxide) triblock copolymer and O-(hydroxy isopropyl) chitosan

Poly(ethylene oxide)-poly(propylene oxide)-poly(ethylene oxide) ((EO)₂₀-(PO)₇₂-(EO)₂₀) and O-(hydroxy isopropyl) chitosan (HPCHS) were employed as control agents of calcium carbonate crystal growth. The effect of the concentrations of polymers, [Ca²⁺] and [CO₃²⁻], the ratios of [Ca²⁺]-[CO₃²⁻] and the initial pH of the solutions were investigated. The obtained CaCO₃ particles were characterized by scanning electron microscopy (SEM), powder X-ray diffraction (XRD) and thermogravimetric analysis (TGA). The particles are mainly calcite with various morphologies; their size and morphologies are influenced by the polymer content. For (EO)₂₀-(PO)₇₂-(EO)₂₀ systems, the initial pH has a notable influence; but in the HPCHS solution pH shows little influence. The ratio of [Ca²⁺]-[CO₃²⁻] clearly affects the CaCO₃ particle size and aggregation degree. HPCHS showed more significant influence on CaCO₃ crystallization than (EO)₂₀-(PO)₇₂-(EO)₂₀. The mechanisms of the CaCO₃ crystallization as controlled by (EO)₂₀-(PO)₇₂-(EO)₂₀ and HPCHS are proposed and demonstrated by the molecular dynamics simulations.     

Methyl 4-((E)-2-{3-[(3-{ (E)-2-[4-(methoxycarbonyl)phenyl]- 1-diazenyl}-5,5-dimethylhexahydro-1-pyrimidinyl)methyl]-5,5-dimethylhexahydro-1-pyrimidinyl-1-diazenyl) benzoate. X-ray crystal structure

Methyl 4-((E)-2-{3-[(3-{(E)-2-[4-(methoxycarbonyl)phenyl]-1-diazenyl}-5, 5-dimethyl hexahydro-1-pyrimidinyl)methyl]-5, 5- dimethylhexahydro-1- pyrimidinyl}-1- diazenyl) benzoate (1) has been synthesized by reaction of a mixture of formaldehyde and 2,2-dimethyl-1,3-propanediamine with p-methoxycarbonylbenzenediazonium chloride. The crystal structure of 1 has been determined by single crystal X-ray diffraction analysis. The crystals of 1 displayed problems of disorder; the asymmetric unit is built up by two independent molecules, which display disorder within a methoxycarbonyl group. The two independent molecules in the asymmetric unit are very similar, differing only slightly about the mutual orientation of the aryltriazenyl groups. With respect to the N–C–N bridge between the hexahydropyrimidinyl rings, the two equivalent fragments containing the triazene moieties are in a cis orientation. The N–N single bonds, in the range 1.319(4)–1.348(4) Å, and the N=N double bonds, in the range 1.255(5)–1.275(4) Å, indicate significant conjugations within the triazene moieties. All the hexahydropyrimidine six-membered rings adopt a chair conformation as shown by their puckering parameters. The crystal packing is determined only by simple van der Waals interactions. The crystal structure of 1 is compared with the previously reported structure of the unbranched hexahydropyrimidine analogue 2. Crystal data: 1 C29H40N8O4, triclinic, space group P-1, a = 13.9652(2), b = 14.2908(3), c = 16.6129(4) Å, = 97.279(1), = 90.872(1), = 107.385(1), V = 3133.6(1) ų, for Z = 4.     

Copper(II) bis [2-((E)-2-(pyrid-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenolate]

A new complex CuL ₂ [HL = 2-((E)-(2-(pyridin-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenol] was synthesized, and its structure (C₂₈H₂₂Br₂Cl₂CuN₄O₂, Mr = 740.76) was determined by single-crystal X-ray diffraction analysis. The crystal belongs to the triclinic system, space group $P\bar 1$ , with a = 5.157(6), b = 12.090(1), c =12.310(1) Å, α = 113.962(2)°, β = 96.7910(10)°, γ = 90.0300(10)°, V = 695.4(8) ų, Z = 1, R = 0.0481. The complex molecules are linked via the weak C-H...N hydrogen bonds, leading to the formation of one dimension (1D) chains along the a axis.     

Silver (I) coordination by 1-(t-butyl)-2-benzoylaziridine

The reaction between AgNO₃ and 1-(t-butyl)-2-benzoylaziridine (tBBA) leads to the formation of bis-(1-(t-butyl)-2-benzoylaziridine) nitrato silver (I) which is a new metal aziridine derivative. The crystal structure was established by X-ray diffraction. [Ag(tBBA)₂(NO₃)] crystallizes in space groupC222₁ witha=11.877(6),b=13.560(4),c=16.923(4)Å andZ=4. The silver atom is six-coordinated by two N atoms of two aziridine rings (Ag-N=2.39(1)Å), two O atoms of two benzoyl groups (Ag-O=2.60(1)Å) and two O atoms of the nitrato group (Ag-O=2,60(1) Å). The coordination around the silver atom defines a very distorted octahedron with the C2 symmetry. The twofold axis passes through one O and the N nitrato atoms, and the silver atom. The nitrato group and tBBA act as bidentate ligands. These results are in contrast with our previous studies on aziridine zinc (II) complexation where the zinc atom is not coordinated by the benzoyl group.     

Synthesis and X-ray structure of dichlorobis(8-(diphenylphosphinyl)quinoline)nickel(II)

Dichlorobis(8-(diphenylphosphinyl)quinoline)nickel(II) was formed in the reaction of 8-(diphenylphosphino)quinoline with nickel chloride in air. The title complex crystallized in P1 with the following cell dimensions: a = 8.5685(3) Å, b = 10.7736(2) Å, c = 13.4391(5) Å, and = 110.447(2)°, = 94.577(2)°; = 111.138(2)°, giving a volume of 1053.75(6) ų. The trans-dichlorobis(8-(diphenylphosphinyl)quinoline) nickel(II) adapts a central symmetric distorted octahedron. The structure is compared to other nickel(II) cation complexes, and possible reasons for the bonding states are discussed.     

Crystal Structures of Methyl and Ethyl N-(2,3-Dimethoxybenzyl)-N-(p-toluenesulfonyl)-2-phenylglycinates

The crystal structures of methyl and ethyl N-(2,3-dimethoxybenzyl)-N-(p-toluenesulfonyl)-2-phenylglycinates 4a and 4b respectively, have been determined by X-ray diffraction analysis. The presence of different alkyl ester groups in both molecules does not affect the geometry retaining a synclinal conformation for the N atom and the O atom of the C=O group [N—C17—C18—O5 38.1(5)° for 4a and 33.3(4)° for 4b ].     

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...     

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.     

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...