共查询到20条相似文献,搜索用时 15 毫秒
1.
In this study, two novel 1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine derivatives, 3-[2-(4-methoxyphenyl)ethyl]-6-phenyl-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine (compound 1) and 3-[2-(3,4,5-trimethoxyphenyl)ethyl]-6-phenyl-7H-1,2,4-triazolo[3,4-b]-1,3,4-thiadiazine (compound 2), having analgesic–anti-inflammatory activity were synthesized and characterized by IR, 1H-NMR, and mass spectroscopic techniques besides elementary analysis. Additionally, the structures and molecular packings
of the mentioned compounds have been investigated by X-ray single crystal diffraction. The six-membered thiadiazine ring adopts
the screw boat conformation in both the compounds. In the crystal packings of the compounds 1 and 2, C–H···N and C–H···O interactions link the molecules into a two-dimensional network and generate infinite chains. Furthermore,
C–H···π intermolecular interactions provide further stability to the molecular packing in both the molecules. The conformers
have been predicted by the potential energy surface scan employing the AM1 method. Geometry optimizations and electrostatic
properties have been obtained using AM1 and ab initio quantum methods. 相似文献
2.
Marijana Hranjec Gordana Pavlović Marinela Marinović Grace Karminski-Zamola 《Structural chemistry》2008,19(2):353-359
Substituted 2-(2-pyridin-4-yl-vinyl)-1H-benzimidazole derivatives 2, 3 and 6 were synthesized. 2-(2-Pyridin-4-yl-vinyl)-1H-benzimidazole 2 and 6-methyl-2-(2-pyridin-4-yl-vinyl)-1H-benzimidazole 3 were prepared by condensation reaction from 3-pyridin-4-yl-acrylic acid and corresponding 1,2-phenylenediamines in polyphosporic
acid (PPA). 2,7,11-b-Triaza-benzo[c]fluorene 4 was prepared by photochemical dehydrocyclization reaction of ethanolic solution of 2-(2-pyridin-4-yl-vinyl)-1H-benzimidazole 2. 2-(2-Pyridin-4-yl-vinyl)-3H-benzimidazole-6-carbonitrile 6 was prepared by condensation reaction from 3-pyridin-4-yl-propenal and 4-cyano-1,2-phenylenediamine using p-benzoquinone as oxidants. The structure of novel benzimidazole derivatives has been studied by 1H and 13C NMR, IR, MS, UV/Vis and fluorescence spectroscopy. The structure of 2-(2-pyridin-4-yl-vinyl)-1H-benzimidazole 2 was confirmed by X-ray single crystal structure analysis. The conformation of the molecule is E in regard to substituents position around vinyl double C=C bond. The non-planar molecules are mutually connected via the
N–H···N and C–H···N type of intermolecular hydrogen bonds into infinite chains spreading along y axis. 相似文献
3.
Zhong-Lu You Xiao-Ling Wang Ji-Cai Zhang Che Wang Xiao-Shuang Zhou 《Structural chemistry》2011,22(6):1297-1302
A new tridentate pyridyl Schiff base, N-isopropyl-N′-(1-pyridin-2-ylethylidene)ethane-1,2-diamine (L), was used to synthesize two dinuclear cadmium(II) complexes, [Cd2L2(μ
1,1-N3)2(N3)2] (1) and [Cd2L2(μ
1,3-NCS)2(NCS)2] (2). X-ray single crystal structure determination reveals that in both centrosymmetric complexes, the Cd atom is in a distorted
octahedral coordination. In the crystal structures of 1 and 2, the dinuclear cadmium(II) complex molecules are linked, respectively, through intermolecular N–H···N and N–H···S hydrogen
bonds to form infinite 1D chains. The preliminary fluorescence properties of the complexes were investigated. 相似文献
4.
Peter Gajdoš Soňa Pavlíková Filip Bureš Alžbeta Krutošíková 《Central European Journal of Chemistry》2005,3(2):311-325
The synthesis and reactions of methyl 2-[3-(trifluoromethyl)phenyl]-4H-furo[3,2-b]pyrrole-5-carboxylate (1a) are described. Upon reaction with methyl iodide, benzyl chloride, or acetic anhydride, this compound gave N-substituted products 1b-d. By hydrolysis of compounds 1a-c, the corresponding acids 2a-c were formed, or by reaction with hydrazine-hydrate, the corresponding carbohydrazides 3a-c were formed. By heating 2-[3-(trifluoromethyl)phenly]-4H-furo[3,2-b]pyrrole-5-carboxylic acid (2a) in acetic anhydride, 4-acetyl-2-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyrrole (4) was formed. By hydrolysis of 4, 2-[3-(trifluoromethyl)phenyl]-4H-furo[3,2-b]pyrrole (5a) was formed, and reactions with methyl iodide or benzyl chloride gave N-substituted products 5b-c. The reaction of 4 with dimethyl butynedioate gave substituted benzo[b]furan 6. Compound 3a reacted with triethyl orthoesters giving 7a-c, which afforded with phosphorus (V) sulphide the corresponding thiones 8a-c. The thiones 8a-c reacted with hydrazine hydrate to form hydrazine derivatives 9a-c. The reaction of triethyl orthoformiate with compounds 9a-c led to furo[2′,3′: 4,5]pyrrolo[1,2-d][1,2,4]triazolo[3,4-f][1,2,4]triazines 10a-c. Hydrazones 11a-c were formed from 3a-c and 5-[3-(trifluoromethyl)phenyl]furan-2-carboxaldehyde. The effect of microwave irradiation on some condensation reactions
was compared with “classical” conditions. The results showed that microwave irradiation shortens the reaction time while affording
comparable yields. 相似文献
5.
Hasan Karabıyık Hande Petek Nazan Ocak İskeleli Çiğdem Albayrak 《Structural chemistry》2009,20(5):903-910
The molecular and crystal structure of (E)-2-Acetyl-4-(2-bromophenyldiazenyl)phenol (1) and (E)-2-Methyl-4-(o-tolyldiazenyl)phenol (2) were characterized and determined by single crystal X-ray diffraction method besides spectroscopic means. The periodic organization
of 1 is stabilized by C–H···O type weak H-bond and Br···O type weak halogen bonding and thus, a two dimensional puckered network
is established almost parallel to () the plane. Molecules of 2 are linked into C(7) chains generated by translation along the [1 0 1] direction with the aid of O–H···N type H-bonds, and these chains are
strengthened by C–H···π interactions involving o-tolylphenol ring. Quantum chemical studies at B3LYP/6-311 ++G(d,p) level reveal that potential barrier of the compounds around
Ar–N torsions is of double minimum character unless it is defected by the presence of o-substituent groups in the vicinity of the azo bridge. The results from crystallographic and quantum chemical studies suggest
that azo benzene compounds may adapt non-planar geometry apart from the most stable planar conformation, which is located
on the secondary minima of double potential barrier regarding rotational motion around Ar–N bonds. 相似文献
6.
Three chiral complexes: [M((R, R)-et-pybox)Cl2] (M=Zn, 1, and Mn, 2) and [Ni((R, R)-et-pybox)(H2O)2Cl]Cl (3) ((R, R)-et-pybox is C2-symmetric 2,6-bis[4′-(R)-ethoxyoxazolin-2′-yl]pyridine) have been synthesized and characterized by elemental analysis, IR, UV, TG and single-crystal
X-ray diffraction. Single-crystal X-ray diffraction analyses show that 1 is isostructural to 2, the obtained complexes are of isolated mononuclear and the metal atoms of 1 and 2 have distorted trigonal bipyramidal coordination environment. A feature of interest is noted in the unit cell of 3, there exist two types of molecules, which similarly have a distorted octahedral geometry but only slightly differ in the
orientation of the coordinated atoms to the central Ni atom. These two types of molecules interact with each other by O–H···Cl
hydrogen bonds, giving rise to one-dimensional ribbon structure. 相似文献
7.
Two new 3,5-diaryl-1H-pyrazoles: 3(5)-(4-tert-butylphenyl)-5(3)-(naphthalene-2-yl)-1H-pyrazole (1) and 5-(4-(benzyloxy)phenyl)-3-(furan-2-yl)-1H-pyrazole (2) were synthesized and characterized. Two strong ions peaks [2M]+ and [2M + Na]+ observed in the ESI–MS spectra are attributed to the dimerization process in solution formed by intermolecular N–H···N hydrogen
bonds. The crystal structures have been determined by X-ray crystal structure analysis. Compound 1 exists as a pair of tautomers 1a and 1b, and its dimer [R
22(6) motif] is formed by the tautomers 1a and 1b. Compound 2 only exists as a 2a tautomer, and interesting intermolecular N–H···O and O–H···N hydrogen bonds link two pyrazoles and two methanol molecules,
leading to the formation of an R
44(10) dimer motif. 相似文献
8.
A series of halogenated nucleobase derivatives 1–4 is reported to yield solvent-free (2) and DMSO solvated crystals (1, 3, 4) on the crystallization from DMSO with one of them (4) containing an additional molecule of water. The molecular and crystal structures are described and comparatively discussed
with reference to previous results on related compounds. The molecule of 1 is planar, molecules of 2 and 3 show syn alignment with reference to the heterocyclic ring and common C2′-endo conformation of the ribose residue, while 4 is also syn aligned but C4′-exo in the sugar conformation. The packing structures reveal typical aggregations created via networks of hydrogen bonds. These
involve conventional N–H···N, N–H···O and O–H···O interactions between nucleobase and ribose units as well as solvent molecules,
additionally supported by weak C–H···O contacts but excluding the participation of halogen···halogen interactions as well
as halogen···heteroatom contacts in the supramolecular structure formation. 相似文献
9.
Wen-Kui Dong Jun-Feng Tong Yin-Xia Sun Jian-Chao Wu Jian Yao Shang-Sheng Gong 《Transition Metal Chemistry》2010,35(4):419-426
Two new mono- and dinuclear Cu(II) complexes, namely [CuL1]·0.5H2O (1) and [(Cu2(L2)2)(DMF)]·0.5DMF (2) (H2L1 = 1,2-bis{[(Z)-(3-methyl-5-oxo-1-phenyl-1H-pyrazolidin-4(4H)-yl)(phenyl)]methylene-aminooxy}ethane; H2L2 = 1,3-bis{[(Z)-(3-methyl-5-oxo-1-phenyl-1H-pyrazolidin-4(4H)-yl)(phenyl)] methyleneaminooxy}propane), have been synthesized and characterized by X-ray crystallography. The unit cell
of complex 1 contains two crystallographically independent but chemically identical [CuL1] molecules and one crystalline water molecule, showing a slightly distorted square-planar coordination geometry and forming
a wave-like pattern running along the a-axis via hydrogen bonding and π···π stacking interactions. Complex 2 has a dinuclear structure, comprising two Cu(II) atoms, two completely deprotonated phenolate bisoxime (L2)2− moieties (in the form of enol), and both coordinated and hemi-crystalline DMF molecules. Complex 2 has square-planar and square-pyramidal geometries around the two copper centers, whose basic coordination planes are almost
perpendicular and form an infinite three-dimensional supramolecular network structure involving intermolecular C–H···N, C–H···O,
and C–H···π(Ph) hydrogen bonding and π···π stacking interactions of neighboring pyrazole rings. 相似文献
10.
Xing Chen Wen-Tao Yin Qian Huang Hong-Rong Zuo Jia-Rong Zhou Lin-Liang Yu Chun-Lin Ni Xue-Lei Hu 《Transition Metal Chemistry》2010,35(2):143-149
Two new salts, [BzTPP]2[Cu(mnt)2] (1) and [4NO2BzTPP]2[Cu(mnt)2] (2) (BzTPP+ = benzyltriphenylphosphonium and mnt2− = maleonitriledithiolate) have been prepared and characterized by elemental analyses, UV, IR, molar conductivity and single-crystal
X-ray diffraction. The single-crystal structure analysis shows that 1 crystallizes in the monoclinic space group P21/n, while 2 crystallizes in the triclinic space group P−1. The effects of weak intramolecular interactions such as C–H···O, C–H···S, C–H···N, C–H···Cu hydrogen bonds and p···π, π···π stacking interactions in the solids generate a 3D network structure. It is noted that the change in the molecular
topology of the counteraction when the 4-substituted group in the benzyl ring is changed from H to NO2 results in differences in the crystal system, space group, weak interactions and the stacking mode of the cations and anions
of 1 and 2. The magnetic susceptibilities of these salts measured in the temperature range 2.0 to 300 K show weak ferromagnetic coupling
features with θ = 2.05 × 10−2 K for 1 and 5.13 × 10−3 K for 2. 相似文献
11.
《Journal of Coordination Chemistry》2012,65(6):1005-1014
A cobalt(III) complex [Co(L)2]Cl · PPO · H2O (1) (HL = 1-(2-aminobenzylimino)-1-phenyl-propan-2-one oxime, PPO = 1-phenyl-1,2-propanedione-2-oxime) has been synthesized and characterized by elemental analyses, spectral, thermal, magnetic and molar conductance measurements and single crystal X-ray diffraction. It crystallizes in the monoclinic crystal system, space group P21/c. Complex 1 consists of one uncoordinated water, one 1-phenyl-1,2-propanedione-2-oxime molecule, one bis[1-(2-aminobenzylimino)-1-phenyl-propan-2-one oxime]cobalt(III) cation and one uncoordinated chloride. The coordination geometry around Co is slightly distorted octahedral, completed with six nitrogens of two L? ligands. The oxime moieties have E configurations. In the crystal structure, intramolecular O–H···Cl and N–H···O and intermolecular N–H···O, O–H···Cl and N–H···Cl hydrogen bonds link the molecules into chains parallel to the c axis; hydrogen-bonded PPO molecules fill the spaces between the chains and stabilization of the structure. 相似文献
12.
Yong Hou Jiarong Zhou Xiaoping Liu Linliang Yu Chunlin Ni 《Transition Metal Chemistry》2008,33(4):411-416
Two new salts, [oClBzTPP]2+[Ni(mnt)2]2−(1) and [oClBzTPP]+[Ni(mnt)2]−(2) ([oClBzTPP]+ = 1-(2′-chlorobenzyl)triphenylphosphonium and mnt2− = maleonitriledithiolate) have been prepared and characterized by elemental analyses, UV, IR, MS spectra, single crystal
X-ray diffraction, and magnetic susceptibility. The Ni ions of the Ni(mnt)2 anions for 1 and 2 exhibit the square-planar coordination geometry. The Ni(III) ions of 2 form a 1D zigzag alternating magnetic chain within a Ni(mnt)2− column through Ni···S, S···S, or Ni···Ni interactions. The C–H···N, C–H···S, C–H···π hydrogen bonds or π···π stacking interactions
play important roles in the molecular stabilizing and stacking of 1 and 2. Magnetic susceptibility measurements in the temperature range 1.8−300 K show that 2 exhibits diamagnetic behavior. 相似文献
13.
Goryaeva M. V. Burgart Ya. V. Saloutin V. I. 《Russian Journal of Organic Chemistry》2010,46(3):432-438
Cyclization of ethyl 2-ethoxymethylidene-3-oxo-3-polyfluoroalkylpropionates with benzimidazol-2-amine in boiling 1,4-dioxane
followed two concurrent pathways with participation of fluoroacyl and ethoxycarbonyl fragments and formation of, respectively,
ethyl 4-hydroxy-4-polyfluoroalkyl-1,4-dihydropyrimido-[1,2-a]benzimidazole-3-carboxylates and 3-polyfluoroacylpyrimido[1,2-a]benzimidazol-4-ols. Dihydropyrimido[1,2-a]benzimidazole derivatives undergo dehydration to give ethyl 4-(polyfluoroalkyl)pyrimido[1,2-a]benzimidazole-3-carboxylates, whereas the hydroxy group in 3-polyfluoroacylpyrimido[1,2-a]benzimidazol-4-ols is capable of being replaced by the amino group of the second benzimidazole molecule with formation of
4-(1H-benzimidazol-2-ylamino)-3-polyfluoroacylpyrimido[1,2-a]benzimidazoles. 相似文献
14.
Qian Huang Wei-qiang Chen Xing Chen Xiao-bin Liu Jia-rong Zhou Hong-rong Zuo Lin-liang Yu Chun-lin Ni 《Transition Metal Chemistry》2009,34(7):765-771
Two new hybrid organic–inorganic salts, [BzDMAP]2[Cu(mnt)2](1) and [NO2BzDMAP]2[Cu(mnt)2] (2) ([BzDMAP]+ = 1-benzyl-4′-dimethylaminopyridinium, [NO2BzDMAP]+ = 1-(4′-nitrobenzyl)-4′-dimethylaminopyridinium, and mnt2− = maleonitriledithiolate) have been characterized structurally and magnetically. The [BzDMAP]+ or [NO2BzDMAP]+ cations (C) and the [Cu(mnt)2]2− anions (A) in 1 and 2 stack into a 1D alternating CC-A-CC-A-CC column. The Cu···N, π···π, C–H···N, C–H···O, and C–H···S weak interactions play
important roles in the molecular stacking and generate a 2D or 3D structure of 1 and 2. The magnetic susceptibilities of these salts measured in the temperature range 2.0–300 K show weak antiferromagnetic coupling
features with θ = −2.370 K for 1 and −0.222 K for 2. 相似文献
15.
V. Balamurugan Jhumpa Mukherjee Maninder Singh Hundal Rabindranath Mukherjee 《Structural chemistry》2007,18(2):133-144
New MnII/CuII/ZnII complexes [(L1)MnCl2] (1), [(L2)CuCl2]·0.5H2O (2) and [(L2)ZnCl(H2O)][ClO4] (3), containing (2-pyridyl)alkylamine ligands, N-methyl-N,N-bis(2-pyridylmethyl)amine (L1) and methyl[2-(2-pyridyl)ethyl](2-pyridylmethyl)amine (L2), have been prepared and characterized, including X-ray crystallography. The most striking feature of the structures of these
complexes is the formation of molecular ladder and lamellar topology through the crystal packing arrangement, determined by
both strong O–H···Cl and weak (however, multiple) C–H···Cl hydrogen-bonding interactions, to maintain the neutral/cationic
metal-ligand coordination units linked to each other. In 3, additional secondary interactions are observed involving coordinated solvent and the counter-ion. The results presented
here demonstrate that (i) the choice of organic ligands to provide flexibility and inherent potential to participate in hydrogen-bonding
interactions, (ii) the coordination geometry preferences of metal ions, (iii) the number of metal-bound chloride ion and (iv)
the presence of solvent/counter-anion have a great influence on supramolecular network topology. 相似文献
16.
Abstract The molecular and crystal structure of a 1:1 co-crystal of 4,4′-dimethyl-7,7′-bi([1,2,5]thiadiazolo[3,4-b]pyridylidene)–chloranilic acid, (1), has been determined by X-ray diffraction at the monoclinic space group P21/c with cell parameters of a = 8.422(6), b = 7.343(4), c = 16.112(7) ?, β = 104.988(8)°, V = 962.5(10) ?3 and Z = 2. In the crystal structure, two components connect via the intermolecular O–H···N hydrogen bonds [2.804(4) ?] and S···O
heteroatom interaction [2.945(3) ?] with R
2
2(7) couplings to form a unique and infinite one-dimensional supramolecular tape structure. The calculations of (1) at the HF/6-31G(d), MP2/6-31G(d), and B3LYP/6-31G(d) levels can almost reproduce X-ray geometry. In addition, the distances
of the intermolecular O–H···N and S···O interactions by MP2/6-31G(d) and B3LYP/6-31G(d) levels agree well with those in the
crystal. The calculated binding energies corrected BSSE and ZPE are −4.487 (HF), −7.473 (MP2), and −5.640 (B3LYP) kcal/mol.
The results suggest that the complex (1) is very stable and the dispersion interaction is significantly important for the attractive intermolecular interaction in
(1). The NBO analysis has revealed that the n(N) → σ*(O–H) interaction gives the strongest stabilization to the system and the major interaction for the intermolecular
S···O contact is n(O) → σ*(S–N).
Index Abstract In the crystal structure of the title compound, the molecules are linked by intermolecular O–H···N hydrogen bonds and short
S···O heteroatom interactions with R
2
2(7) couplings to construct a unique and infinite one-dimensional supramolecular tape structure.
相似文献
17.
A. V. Tarantin V. A. Glushkov K. Yu. Suponitskii A. A. Kudryashov O. A. Maiorova A. G. Tolstikov 《Russian Journal of Organic Chemistry》2010,46(10):1479-1489
Glyoxylate and arylglyoxal imines based on 12-aminodehydroabietic acid undergo hetero-Diels—Alder (Povarov) reaction with
ethyl vinyl ether, cyclopentadiene, and indene to give, respectively, methyl (8aR,9R,12aS)-3-aroyl-5-isopropyl–9,12a-dimethyl–7,8,8a,9,10,11,12,12a-octahydronaphtho[1,2-f]quinoline-9-carboxylates, methyl (7R,10aS,10dR,13aS)-1-aroyl–3-isopropyl–7,10a-dimethyl–2,5,6,6a,7,8,9,10,10a,10d,13,13a-dodecahydro-1H-naphtho[1,2-f]cyclopenta[c]quinoline-7-carboxylates, and methyl (6aS,11bS,11eS,15R,15aR)-6-aroyl–4-isopropyl–11e,15-dimethyl–2,5,6,6a,7,11b,11e,12,13,14,15,15a-1H-dodecahydroindeno[2,1-c]-naphtho[1,2-f]quinoline-15-carboxylates. 相似文献
18.
Abstract
Four complexes of 3,3-diphenylpropanoate (L) and 4,4′-bipyridine as auxiliary bridging ligands were synthesized and characterized, namely [Zn(L)2(4bpy)(EtOH)2]∞ (1), [Co(L)2(4bpy)(EtOH)2]∞ (2), [Ni(L)2(4bpy)(EtOH)2]∞ (3), and [Cu(L)2(4bpy)(H2O)]∞ (4) (4bpy = 4,4′-bipyridine). X-ray single-crystal diffraction analyses show that complexes 1–4 all take one-dimensional (1D) fishbone-like structures incorporating bridging 4bpy ligands. The complexes show different supramolecular frameworks interlinked via intermolecular hydrogen bonds, π···π stacking, and/or C–H···π supramolecular interactions. Complex 3 only has a simple one-dimensional fishbone-like chain, whereas complexes 1 and 2 show two-dimensional supramolecular structures by interchain C–H···O hydrogen bonds. Complex 4 is assembled into two-dimensional layers and then an overall three-dimensional framework by a combination of interchain O–H···O hydrogen bonds and C–H···π supramolecular interactions. The luminescent properties of the ligands and their complexes were investigated. 相似文献19.
R. S. Rathore K. Sathiyanarayanan N. S. Karthikeyan P. G. Aravindan 《Structural chemistry》2010,21(5):909-914
Derivatives of azabicyclo[3.3.1]nonanone tend to prefer for weak interactions in the crystal over strong N–H···O hydrogen
bonds. The main stabilizing forces in the investigated azatricyclo[7.3.1.02,7]trideca-trienone derivatives are C–H···O, N–H···π and C–H···π interactions, leading to interesting structural patterns. The
azabicyclo[3.3.1]nonanone ring adopts chair-envelope conformation having exo-C2,C4-aromatic substituents. Amino NH is in trigonal
pyramidal configuration. The interesting stereochemistry of azabicyclo[3.3.1]nonanone, driving exceptional preference for
weaker interactions over strong hydrogen bonds serves a useful example toward engineering and design strategy, and structure
prediction methodologies. 相似文献
20.
D. P. Krut'ko M. V. Borzov A. V. Churakov D. A. Lemenovśkii O. A. Reutov 《Russian Chemical Bulletin》1998,47(11):2280-2285
ansa{·5,·5′-[1,1′-(1-silacyclopent-3-ene-1,1-diyl)bis(indenyl)]} dichlorozirconium (1a,b) was synthesized. The crystal structure ofmeso-[(1,4-CH2CH=CHCH2)Si(C9H6)2ZrCl2] (1b) was established by X-ray diffraction analysis. Photoinduced interconversion of the racemic (1a) andmeso forms was studied under various conditions. The photostationary state (rac: meso=55∶45) was established rapidly when solutions ofansa-zirconocene were irradiated with visible light.
Deceased
Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2351–2356, November, 1998. 相似文献