(1R,2S)‐2‐[N‐Methyl‐N‐(4‐toluene­sulfonyl)amino]‐1‐phenylpropan‐1‐ol

In the title compound, C₁₇H₂₁NO₃S, the S atom is in a distorted tetrahedral geometry and the N atom exhibits sp² character. The antiperiplanar conformation is observed for the N and hydroxyl‐O atoms and the torsion angle around the N—C linkage is ?136.3 (2)°. The mol­ecules are linked by O—H?O intermolecular hydrogen bonds to form an infinite one‐dimensional chains along the c axis.     

N,N′‐Dicyclohexyl‐N‐[4‐(1H‐indol‐3‐yl)butanoyl]urea

The title compound, C₂₅H₃₅N₃O₂, is a novel urea derivative. Pairs of intermolecular N—H...O hydrogen bonds join the molecules into centrosymmetric R₂²(12) and R₂²(18) dimeric rings, which are alternately linked into one‐dimensional polymeric chains along the [010] direction. The parallel chains are connected via C—H...O hydrogen bonds to generate a two‐dimensional framework structure parallel to the (001) plane. The title compound was also modelled by solid‐state density functional theory (DFT) calculations. A comparison of the molecular conformation and hydrogen‐bond geometry obtained from the X‐ray structure analysis and the theoretical study clearly indicates that the DFT calculation agrees closely with the X‐ray structure.     

[N,N′‐Bis(3‐aminopropyl)ethylenediamine‐κ4N,N′,N′′,N′′′](trithiocyanurato‐κ2N,S)zinc(II) ethanol solvate

In the crystal structure of the title compound, [N,N′‐bis(3‐­amino­propyl)­ethyl­enedi­amine‐κ⁴N,N′,N′′,N′′′][1,3,5‐triazine‐2,4,6(1H,3H,5H)‐tri­thionato(2−)‐κ²N,S]­zinc(II) ethanol sol­vate, [Zn(C₈H₂₂N₄)₂(C₃HN₃S₃)]·C₂H₆O, the Zn^II atom is octa­hedrally coordinated by four N atoms [Zn—N = 2.104 (2)–2.203 (2) Å] of a tetradentate N‐donor N,N′‐bis(3‐­amino­propyl)­ethyl­enedi­amine (bapen) ligand and by two S and N atoms [Zn—S = 2.5700 (7) Å and Zn—N = 2.313 (2) Å] of a tri­thio­cyanurate(2−) (ttcH²⁻) dianion bonded as a bidentate ligand in a cis configuration. The crystal structure of the compound is stabilized by a network of hydrogen bonds.     

N‐(4‐Methoxy­benzyl­idene)‐N′‐(2‐pyridyl)­hydrazine

Molecules of the title compound (alternative name p‐methoxybenzaldehyde 2‐pyridyl­hydrazone), C₁₃H₁₃N₃O, adopt an E configuration about the azomethine C=N double bond. Molecules are almost planar, the dihedral angle between the pyridine and methoxy­phenyl rings being only 6.19 (12)°. Pairwise N—H⃛N hydrogen bonds [R(8) in graph‐set notation] link centrosymmetrically related mol­ecules into discrete pairs.     

N-(4-甲基苯甲酰氨基) N’-[5-(2-三氟甲基苯基)-2-呋喃甲酰硫脲的合成、晶体结构测定与生物活性测定

本文首次合成标题化合物N-(4-甲基苯甲酰氨基)-N’-[5-(2-三氟甲基苯基)-2-呋喃甲酰硫脲。化合物(C21H16F3N3O3S, Mr = 447.43)单晶经测定为单斜晶体,空间群为P -1。在晶体中,存在一些分子内和分子间的相互作用,分子间还有C—H···π 的相互作用,这可能导致晶体更稳定的原因。目标产物的结构经IR, H NMR和元素分析测定确证。初步生物活性测试表明,部分化合物对棉花枯萎病、黄瓜灰霉病、苹果轮纹病和棉花炭疽病有较好的选择性杀菌活性;部分目标化合物有较好的除草活性。     

4‐[2‐(4‐Methoxyphenyl)ethenyl]‐N‐methylpyridinium tetraphenylborate

In the cation of the title compound, C₁₅H₁₆NO⁺·C₂₄H₂₀B^?, the pyridyl ring makes a dihedral angle of 14.03° with the phenyl ring. The anion has a slightly distorted tetrahedral geometry and forms honeycomb‐like sheets which extend along the b axis, forming channels containing the cations. A comparison of packing energies reveals a difference between the title compound and a similar material which has non‐linear optical properties.     

N,N′‐Bis(2‐hydroxycyclohexyl)‐N,N′‐bis(2‐hydroxyethyl)ethane‐1,2‐diaminium dichloride

The achiral meso form of the title compound, C₁₈H₃₈N₂O₄²⁺·2Cl⁻, crystallizes to form undulating layers consisting of chains linked via weak hydroxyalkyl C—H...Cl contacts. The chains are characterized by centrosymmetric hydrogen‐bonded dimers generated via N—H...Cl and hydroxycycloalkyl O—H...Cl interactions. trans‐N‐Alkyl bridges subdivide the chains into hydrophilic segments flanked by hydrophobic cycloalkyl stacks along [001].     

3‐Benzyl­oxy‐16‐[(N‐methyl‐N‐phenyl­amino)­methyl­idene]­estra‐1,3,5(10)‐trien‐17‐one

In the title compound, C₃₃H₃₅NO₂, the five‐membered ring adopts a half‐chair conformation. The N‐methyl‐N‐phenyl‐substituted keto–enamine moiety shows a comparatively long Csp²—N bond.     

Experimental and Theoretical Studies of 4‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazol‐4‐yl)‐6‐(2,4‐dichlorophenyl)pyrimidin‐2‐amine: A Potential Antibacterial Agent

The title compound ( 1 ), 4‐(1‐benzyl‐5‐methyl‐1H‐1,2,3‐triazol‐4‐yl)‐6‐(2,4‐dichlorophenyl)pyrimidin‐2‐amine (C₂₀H₁₆Cl₂N₆), was synthesized and structurally characterized by elemental analysis, ¹H NMR and ¹³C NMR and single crystal X‐ray diffraction. The compound crystallizes as a colourless needle shaped in the triclinic system, space group P‐1 with cell constants: a = 10.7557(11) Å, b = 12.7078(17) Å, c = 15.511(2) Å, α = 68.029(4)0, β = 86.637(5)0, γ = 87.869(4)0; V = 1962.4 (4) ų, Z = 4. There are two structurally similar but crystallographically independent molecules (A and B) in the asymmetric unit of the title compound, which is linked via N‐H…Cl hydrogen bond. An intramolecular C‐H…N hydrogen also occurs in each molecule. In the crystal, each of independent molecules forms a centrosymmetric dimer with an R²₂(8) ring motifs through a pair of N‐H…N hydrogen bonds. These dimers are further connected by intermolecular N‐H…Cl and C‐H…Cl hydrogen bonds, forming an infinite two dimensional supramolecular network lying parallel to the [010] plane. The molecular geometry was also optimized using density functional theory (DFT/B3LYP) method with the 6‐311G (d, p) basis set and compared with the experimental data. Mulliken population analyses on atomic charges, HOMO‐LUMO energy levels, Molecular electrostatic potential and chemical reactivity of the title compound were investigated by theoretical calculations. The thermo dynamical properties of the title compound at different temperature have been calculated and corresponding relations between the properties and temperature have also been obtained. The in vitro antibacterial activity has been screened against Gram‐positive (Bacillus cerus and Staphylococcus epidermidis) and Gram‐Negative (Escherichia coli, Acinetobacter baumannii and Proteus vulgaris). The results revealed that the compound exhibited good to moderate antibacterial activity.     

Dichloro{N‐[3‐(η5‐cyclopentadienyl)propyl]‐4‐toluenesulfonamido‐κ2N,O}titanium(IV)

The title compound, [Ti(C₁₅H₁₇NO₂S)Cl₂], has a Ti atom bound to the N and O atoms of a p‐toluene­sulfon­amide ligand, which is tethered by a three‐carbon chain to a η⁵‐cyclo­penta­dienyl group. The distorted square‐pyramidal geometry is completed by two Cl atoms. The Ti—N bond length of 2.0375 (13) Å is longer than that in related compounds, the N atom having asymmetric trigonal–planar geometry. Conformational strain relief is noted when compared with ethyl‐tethered compounds.     

catena‐Poly[[[2‐(2‐chlorophenoxy)‐N′‐(2‐oxidobenzylidene‐κO)acetohydrazidato‐κ2N′,O]copper(II)]‐μ‐morpholine‐κ2N:O]

In the title compound, {[Cu(C₁₅H₁₁ClN₂O₃)(C₄H₉NO)]_n, the Cu^II cation has square‐pyramidal geometry. The morpholine ligand serves as a bridge to link two symmetry‐related metal atoms, resulting in an infinite chain structure along the a axis. Adjacent chains are extended into a two‐dimensional layered structure via hydrogen bonds formed between morpholine and amide N atoms [N—H...N = 2.971 (3) Å].     

N‐tert‐Butyl‐N′‐(5,7‐di­methyl‐1,8‐naphthyridin‐2‐yl)­urea

The title compound, C₁₅H₂₀N₄O, has been synthesized as an AADD recognition unit for quadruple hydrogen bonds. All non‐H atoms of the mol­ecule apart from two methyl groups of the tert‐butyl group lie in a common plane. An intramolecular hydrogen bond is formed connecting two N atoms. In the solid state, the title compound crystallizes as a centrosymmetric dimer connected by N—H?O=C interactions with an N?O distance of 2.824 (2) Å.     

(Acetonitrile‐κN){2‐[bis­(2‐pyridylethyl)­amino]ethanol‐κ4N,N′,N′′,O}zinc(II) bis­(perchlorate) monohydrate

In the title compound, [Zn(C₂H₃N)(C₁₆H₂₁N₃O)](ClO₄)₂·H₂O, the Zn^II ion is coordinated by two pyridyl N atoms, one amine N atom, and an ethanol O atom from the N,N′,N′′,O‐tetra­dentate 2‐[bis­(2‐pyridylethyl)amino]­ethanol donor ligand. The fifth coordination site is filled by an acetonitrile N atom, and there is one solvent water mol­ecule in the asymmetric unit. The 2+ charge of the cationic portion of the complex is balanced by two perchlorate counter‐anions.     

Powder X‐ray study of racemic (2RS,3RS)‐5‐amino‐3‐[4‐(3‐methoxyphenyl)piperazin‐1‐yl]‐1,2,3,4‐tetrahydronaphthalen‐2‐ol

The structure of the title benzovesamicol analogue, C₂₁H₂₇N₃O₂, an important compound for the diagnosis of Alzheimer's disease, has been determined by X‐ray powder diffraction. The title compound was firstly synthesized and characterized by spectroscopic methods (FT–IR, and ¹³C and ¹H NMR). The compound is a racemic mixture of enantiomers which crystallizes in the monoclinic system in a centrosymmetric space group (P2₁/c). Crystallography, in particular powder X‐ray diffraction, was pivotal in revealing that the enantio‐resolution did not succeed. The piperazine ring is in a chair conformation, while the cyclohexene ring assumes a half‐chair conformation. The crystal packing is dominated by intermolecular O—H...N hydrogen bonding which links molecules along the c direction.     

(N‐{[4‐(1,3‐Benzothiazol‐2‐yl)anilino]carbonylmethyl‐κO}iminodiacetato‐κ3O,N,O′)(1,10‐phenanthroline‐κ2N,N′)cobalt(II) pentahydrate

The title compound, [Co(C₁₉H₁₅N₃O₅S)(C₁₂H₈N₂)]·5H₂O, has a moderately distorted octahedral coordination environment composed of two N atoms of a 1,10‐phenanthroline ligand and one N and three O atoms of an N‐{[4‐(1,3‐benzothiazol‐2‐yl)anilino]carbonylmethyl}iminodiacetate (ZL‐5²⁻) ligand. The ring systems of the phenanthroline and ZL‐5²⁻ ligands are coplanar and the complexes pack in layers parallel to the ab plane with the rings of adjacent complexes facing one another. The layers stack along the c axis and are linked by hydrogen bonds involving the five water solvent molecules in the asymmetric unit and O atoms of the acetate groups of the ZL‐5²⁻ ligand. This is believed to be the first crystal structure of a complex of a 2‐(4‐aminophenyl)benzothiazole ligand.     

[2,6‐Bis(5‐methyl‐2‐pyridyl)phenyl‐κ3N,C1,N′]chloridoplatinum(II)

In the title compound, [Pt(C₁₈H₁₅N₂)Cl], the Pt^II centre adopts a distorted square‐planar coordination geometry due to the pincer‐type monoanionic N–C–N tridentate ligand. The planar complexes stack viaπ–π interactions to form two‐dimensional accumulated sheets. This packing pattern is in contrast to that in related pincer‐type N–C–N complexes, which exhibit a one‐dimensional columnar stacking.     

Experimental and quantum chemical calculational studies on N‐[4‐(3‐Methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐N′‐pyridin‐3ylmethylene‐hydrazine

The title molecule, N‐[4‐(3‐Methyl‐3‐phenyl‐cyclobutyl)‐thiazol‐2‐yl]‐N′‐pyridin‐3ylmethylene‐ hydrazine (C₂₀ H₂₀ N₄ S₁), was characterized by ¹H‐NMR, ¹³C‐NMR, IR, UV‐visible, and X‐ray determination. In addition to the molecular geometry from X‐ray experiment, the molecular geometry, vibrational frequencies and gauge including atomic orbital ¹H‐ and ¹³C‐NMR chemical shift values of the title compound in the ground state have been calculated using the Hartree‐Fock and density functional method (B3LYP) with 6‐31G(d, p) basis set. The calculated results show that optimized geometries can well reproduce the crystal structural parameters. By using time‐dependent density functional theory method, electronic absorption spectrum of the title compound has been predicted. © 2011 Wiley Periodicals, Inc.     

Dichlorido{N‐[2‐(diphenylphosphanyl)benzylidene]‐2‐methylaniline}palladium(II) acetonitrile monosolvate

The title imino–phosphine compound, [PdCl₂(C₂₆H₂₂NP)]·CH₃CN, was prepared by reaction of N‐[2‐(diphenylphosphanyl)benzylidene]‐2‐methylaniline with dichlorido(cycloocta‐1,5‐diene)palladium(II) in dry CH₂Cl₂. The Pd^II cation is coordinated by the P and N atoms of the bidentate chelating ligand and by two chloride anions, generating a distorted square‐planar coordination geometry. There is a detectable trans influence for the chloride ligands. The methyl group present in this structure has an influence on the crystal packing.     

The anilinium chloride adduct of 4‐bromo‐N‐phenylbenzene­sulfonamide

The title compound anilinium chloride–4‐bromo‐N‐phenyl­benzene­sulfonamide (1/1), C₆H₈N⁺·Cl⁻·C₁₂H₁₀BrNO₂S, displays a hydrogen‐bonded ladder motif with four independent N—H⋯Cl bonds in which both the NH group of the sulfonamide molecule and the NH₃ group of the anilinium ion [N⋯Cl = 3.135 (3)–3.196 (2) Å and N—H⋯Cl = 151–167°] are involved. This hydrogen‐bonded chain contains two independent R₄²(8) rings and each chloride ion acts as an acceptor of four hydrogen bonds.     

N‐(4‐Nitrobenzoyl)‐N′‐phenylhydrazine: a three‐dimensional hydrogen‐bonded framework

In the title compound (systematic name: N‐anilino‐4‐nitrobenzamide), C₁₃H₁₁N₃O₃, the molecules are linked into a complex three‐dimensional framework structure by a combination of two‐centre N—H...O and C—H...O hydrogen bonds and a three‐centre N—H...(O,N) hydrogen bond.