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1.
Abstract [Na(H2O)2(C18H15O6SO3)]2 was synthesized by sulfated 5-hydroxy-6,7,4′-trimethoxyisoflavone with concentrated sulfuric acid. Single-crystal X-ray diffraction
study indicates that it is a dimeric centrosymmetric species. The coordination polyhedron of each Na(I) atom exhibits a distorted
trigonal bipyramidal geometry. The dimeric units are linked by intermolecular hydrogen bonds C–H⋯π, C–H⋯O and O–H⋯O to result
in a three-dimensional framework.
Graphical Abstract [Na(H2O)2(C18H15O6SO3)]2 was synthesized by sulfated 5-hydroxy-6,7,4′-trimethoxyisoflavone with concentrated sulfuric acid. The coordination polyhedron
of each Na(I) atom exhibits a distorted trigonal bipyramidal geometry. The dimeric centrosymmetric units are linked by intermolecular
hydrogen bonds C–H⋯π, C–H⋯O and O–H⋯O to result in a three-dimensional framework.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
2.
Saroj K. S. Hazari Debashish Palit Tapashi G. Roy Sukla Rakshit Julio Zukerman-Schpector Edward R. T. Tiekink 《Journal of chemical crystallography》2009,39(4):261-265
Abstract The title dinuclear complex, [(cis-MoO2L)(μ-O)(cis-MoOL(OH2)], was characterized as a chloroform solvate. In this structure, one Mo atom features a cis-[MoO2]2+ core to which is also bonded a dinegative, tridentate S-benzyl 3-(2-hydroxyphenyl)methylenedithiocarbazate ligand (= L), via sulfur-, oxygen-, and nitrogen-donors, and a water molecule
completes the distorted octahedral coordination geometry. A similar NO4S donor set is found for the other Mo atom but in this case, the water molecule is substituted by a bridging oxo atom derived
from the first Mo species. Two dimers associate via cooperative O–H⋯O hydrogen bonds to form a supramolecular dimer which,
in turn, are linked into supramolecular chains via O–H⋯N hydrogen bonding. The complex crystallizes in the triclinic space
group P-1 with a = 10.4714(12) ?, b = 10.7627(14) ?, c = 16.708(2) ?, α = 87.916(7)°, β = 76.249(6)°, γ = 83.610(7)°, and Z = 2.
Index Abstract Dinuclear [(cis-MoO2L)(μ-O)(cis-MoOL(OH2)], characterized as a chloroform solvate, with octahedral Mo centers, are connected into supramolecular dimers via O–H⋯O
hydrogen bonding which are connected via O–H⋯N hydrogen bonds into chains.
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3.
Abstract The Ni(II) complex, [Ni(H2biim)2(PABA)2]Cl2·2H2O, H2biim being 2,2′-biimidazole, PABA being 4-aminobenzoic acid has been synthesized and the crystal structure determined using
X-ray crystallography. The complex crystallizes in triclinic system, space group P − 1 with unit cell parameters a = 8.3920(9) ?, b = 9.8436(11) ?, c = 9.8874(11) ?, α = 94.862(2)°, β = 109.142(2)°, γ = 90.992(2)°, V = 767.95(15) ?3 and Z = 1. The molecules of the complex in the crystal assemble by way of N–H⋯Cl, O–H⋯Cl, O–H⋯O hydrogen bonds as well as π–π stacking
interactions to provide a two-dimensional supramolecular structure.
Index Abstract Synthesis and Crystal Structure of Nickel(II) Complex with 2,2′-Biimidazole and 4-Aminobenzoic Acid
Yanping Li and Pin Yang*
The molecules of the title complex [Ni(H2biim)2(PABA)2]Cl2·2H2O in the crystal assemble by way of N–H⋯Cl, O–H⋯Cl, O–H⋯O hydrogen bonds as well as π–π stacking interactions to provide a
two-dimensional supramolecular structure.
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4.
Nermin Doğan Süheyla Özbey Mehmet Karakaplan Tarık Aral 《Journal of chemical crystallography》2008,38(12):943-947
Abstract The crystal and molecular structure of chiral crown ether, (S)-2-[(4-methoxyphenoxy)methyl]-15-crown-5 · NaClO4, has been determined by single-crystal X-ray diffraction. The complex crystallizes in the orthorombic space group Pbca with
Z = 8. Lattice parameters are a = 11.451(2), b = 12.842(3), c = 31.330(7) ?. The structure was refined to R factor of 0.0547.
The Na ion is heptacoordinated. The Na–Oether distances range from 2.363(4) to 2.433(4) ? and average 2.404(5) ?. Perchlorate anion is bounded to sodium ion asymmetrically;
the Na–O8 and Na–O9 distances are 2.444(5) ? and 2.607(5) ?. The C–O and C–C distances of the 15-membered ring average 1.419(9)
and 1.478(12) ? while the O–C–C and C–O–C angles average 108.2(6)˚ and 115.4(6)˚.
Index Abstract In the molecule, the sodium ion is seven coordinated by the five ring oxygen atoms and two oxygen atoms of the perchlorate
anion. The macrocyclic strand of the molecule displays ag-a, ag+a, ag−a, ag+a, ag−g-set of torsion angles.
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5.
Carol A. Ellis Edward R. T. Tiekink Julio Zukerman-Schpector 《Journal of chemical crystallography》2008,38(7):513-517
Abstract The title organic salt comprises a (E)-4-[2-(4-hydroxyphenyl)vinyl]-1-methylpyridinium cation, a 3-nitro-phenoxide anion and a solvent water molecule of crystallisation.
The anions and water molecules aggregate to form supramolecular chains facilitated by charge-assisted O–H···O hydrogen bonds
and these form layers which are interspersed by layers of cations. Interactions between layers include O–H···O hydrogen bonding,
as well as C–H···O and C–H···π contacts; π···π and C–H···O contacts are found within layers of cations. The compound crystallizes
in the monoclinic space group P21/n with a = 15.018(7) ?, b = 7.328(2) ?, c = 17.571(7) ?, β = 112.342(15)°, and Z = 4.
Index Abstract A layer structure comprising alternating anions/water molecules and cations associated via charge-assisted O–H···O hydrogen
bonding as well as C–H···O, C–H···π and π···π contacts is found in (II)
. 相似文献
6.
Chun-nian Xia Wei-xiao Hu Wei Zhou Guo-hong Wang 《Journal of chemical crystallography》2008,38(8):583-586
Abstract The title compound, C16H22O4, synthesized by modified Knoevenagel condensation of protocatechualdehyde with monoheptyl-malonate and recrystallized from
benzene, was confirmed by single-crystal X-ray diffraction (CCDC 272827). The compound crystallizes in triclinic space group
Pī with cell parameters a = 5.296(3) ?, b = 10.711(13) ?, c = 13.870(4) ?, α = 98.84(7)°, β = 90.97(4)°, γ = 96.77(7)° and
Z = 2. The structure is the E isomer and its packing is stabilized by intermolecular O–H···O and C–H···O hydrogen bonds.
Index Abstract The title compound, C16H22O4, synthesized by modified Knoevenagel condensation, was confirmed by single-crystal X-ray diffraction showing its structure
is in E isomer and its packing is stabilized by hydrogen bonds.
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7.
Jin-Min Li 《Journal of chemical crystallography》2009,39(2):143-146
Abstract Hydrated cadmium perchlorate reacted with sodium azide and 2,2′-bypyridine-3,3′-diol (H2L) in ethanol solution and resulted in the formation of a two-dimensional coordination polymer: [Cd(μ-N3)(μ-HL)(H2O)]n. The complex has been characterized by elemental analysis and IR spectrum, and its crystal structure determined by X-ray
crystallography and the complex crystallizes in the monoclinic system with space group P21/c and a = 7.2849(14), b = 9.9568(19), c = 17.058(3) Ǻ, β = 102.254(2)°. In the complex both azide anion and monodepronated 2,2′-bypyridine-3,3′-diol anion (HL) act as bridge ligands
and led to the formation of a two-dimensional sheet structure on (100) plane, and the O–H⋯N hydrogen bond made the sheets
pile up along [100] direction, which forms a supramolecular three-dimensional structure.
Graphical Abstract The title two-dimensional Cd(II) coordination polymer was synthesized by cadmium perchlorate, sodium azide and 2,2′-bypyridine-3,3′-diol
and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that the two-dimensional coordination
polymer was fabricated with azide anion and monodeprotonated 2,2′-bypyridine-3,3′-diol as mixed bridge ligands.
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8.
Abstract Proton transfer occurred during co-crystallization of 1,2-(4-pyridyl)ethane with 2-(4-hydroxyphenylazo)benzoic acid to yield
a salt comprising a 1:2 ratio of 1,2-bis(4-pyridinium)ethane dications and 2-(4-hydroxyphenylazo)benzoate anions. Centrosymmetrically
related anions associate by charge-assisted O–H···O hydrogen bonds to form 24-membered {···OC3N2C4OH}2 synthons. These are connected into a supramolecular polymer via charge-assisted N–H···O hydrogen bonds involving the 1,2-bis(4-pyridinium)ethane
dications. The compound crystallizes in the triclinic space group P−1 with a = 8.517(4) ?, b = 9.110(5) ?, c = 10.477(5) ?, α = 96.850(13)°, β = 94.446(12)°, γ = 104.946(10)° and Z = 1 {two anions and a dication}.
Index Abstract Supramolecular chains mediated by charge-assisted O–H···O and N–H···O hydrogen bonding are found in the salt containing a
1:2 ratio of 1,2-bis(4-pyridinium)ethane dications and 2-(4-hydroxyphenylazo)benzoate anions.
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9.
Amitabha Datta 《Journal of chemical crystallography》2009,39(9):619-622
Abstract The copper(II) complex [Cu(C5H4NCH2−N=CH–C6H3OCH3–O)Cl], (1) containing a new tridentate Schiff base ligand (LH), which is the 1:1 condensation product of 2-(aminomethyl)pyridine and o-vaniline, has been synthesised and characterized by IR and UV–Vis spectra. Structural investigation shows that 1 crystallizes to a monoclinic system, having space group P2(1)/c, a = 6.9634(7), b = 18.1209(19), c = 10.3448(11) ?, α = 90°, β = 103.97(2)°, γ = 90° and Z = 4. The coordination geometry around the copper atom is slightly distorted square planar, formed by the N2O donor set of the Schiff base and one Cl atom. The Cu–N(1), Cu–N(2), Cu–O(1) and Cu–Cl bond distances are 2.0114(14), 1.9414(14),
1.9147(12) and 2.2520(5) ?, respectively.
Index Abstract The copper(II) complex [Cu(C5H4NCH2−N=CH–C6H3OCH3–O)Cl], (1) containing a tridentate Schiff base ligand (LH), synthesised and characterized by IR and UV–Vis spectra. The central copper
ion possesses a distorted square-planar geometry.
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10.
Abstract A novel aromatic polycarboxylate polymer, [Zn2(bipy)2(btec)(H2O)2]n (1), has been synthesized and structurally characterized by the single crystal X-ray diffraction. Compound 1 belongs to the triclinic crystal system, space group P-1; a = 7.7449(6) ?, b = 8.9286(8) ?, c = 10.7422(8) ?, α = 80.95(1)°, β = 70.21(1)°, γ = 78.14(1)°, V = 680.93(10) ?3, Z = 2. The coordination geometry of Zn(II) atom is distorted trigonal bipyramidal with two nitrogen atoms of one 2,2′-bipy
group, two oxygen atoms from two different btec ligands, and one water. The 16-membered rings are alternately arranged forming
an infinite 1-D double-chain structure. A 3-D network was constructed by interlayer C···H–O, O···H–O hydrogen bonds and π–π
stacking interactions. Compound 1 exhibits fluorescence at room temperature in the solid state.
Graphical Abstract A 1-D double-chain aromatic polycarboxylate polymer, [Zn2(bipy)2(btec)(H2O)2]n (1), has been synthesized and structurally characterized by the single crystal X-ray diffraction. A 3-D network was constructed
by intermolecular C···H–O, O···H–O hydrogen bonds and π–π stacking interactions. Compound 1 exhibits fluorescence at room temperature in the solid state.
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11.
Tuncay Tunç Musa Sarı Murat Sadıkoğlu Orhan Büyükgüngör 《Journal of chemical crystallography》2009,39(9):672-676
Abstract A new Schiff-base complex 2-{(E)-[2-hydroxyphenyl)imino]methyl}phenol has been synthesized and characterized by elemental analyses, UV–VIS and IR spectroscopy
and single crystal X-ray determination. The structure comprises two independent and similar molecules. The two independent
molecules in the asymmetric unit are hydrogen bonded and have different conformations. In each molecule, C13H11NO2, adopt an E configuration about the azomethine C–N double bond. The complex crystallized in the triclinic space group P-1.
Two benzene rings and azomethine group are practically coplanar, as a result of intramolecular hydrogen bonds involving the
hydroxy O atom and azomethine N atom. Also hydroxy group of the molecule is the presence intermolecular O–H···O hydrogen bonds
with the hydroxy group of the other molecule.
Index Abstract and Figure A new Schiff-base complex 2-{(E)-[2-hydroxyphenyl)imino]methyl}phenol has been synthesized and characterized by elemental analyses, UV–VIS and IR spectroscopy
and single crystal X-ray determination. The structure comprises two independent and similar molecules. The two independent
molecules in the asymmetric unit are hydrogen bonded and have different conformations. In each molecule, C13H11NO2, adopt
an E configuration about the azomethine C–N double bond. The complex crystallized in the triclinic space group P-1. Two benzene
rings and azomethine group are practically coplanar, as a result of intramolecular hydrogen bonds involving the hydroxy O
atom and azomethine N atom. Also hydroxy group of the molecule is the presence intermolecular O–H···O hydrogen bonds with
the hydroxy group of the other molecule.
相似文献
12.
Wen-Hui Li 《Journal of chemical crystallography》2009,39(6):449-452
Abstract The compound 5-bromonicotinic acid [1-(4-chlorophenyl)methylidene]hydrazide monohydrate methanol solvate, derived from the
condensation reaction of 5-bromonicotinic acid hydrazide with 4-chlorobenzaldehyde in a methanol solution, was synthesized
and characterized by elemental analysis, IR spectrum, 1H NMR and X-ray single crystal determination. The compound crystallizes in the triclinic space group P − 1 with unit cell dimensions a = 6.9360(14) ?, b = 10.070(2) ?, c = 12.267(3) ?, α = 84.39(3)°, β = 86.10(3)°, γ = 80.50(3)°, V = 839.8(3) Ǻ3, Z = 2, R
1 = 0.0724, and wR
2 = 0.1720. X-ray structure determination reveals that the compound has a trans configuration with respect to the C=N double bond or C–N single bond. In the crystal structure, molecules are linked through
intermolecular O–H···N, O–H···O, and C–H···O hydrogen bonds, forming layers parallel to the ab plane. The preliminary biological tests show that the compound has excellent antibacterial activity.
Index Abstract The compound 5-bromonicotinic acid [1-(4-chlorophenyl)methylidene]hydrazide monohydrate methanol solvate, derived from the
condensation reaction of 5-bromonicotinic acid hydrazide with 4-chlorobenzaldehyde in a methanol solution, was synthesized
and characterized by elemental analysis, IR spectrum, 1H NMR and X-ray single crystal determination. The molecule of the compound has a trans configuration with respect to the C=N double bond or C–N single bond. In the crystal structure, molecules are linked through
intermolecular O–H···N, O–H···O, and C–H···O hydrogen bonds, forming layers parallel to the ab plane. The preliminary biological tests show that the compound has excellent antibacterial activity.
相似文献
13.
Xu Hao-Long 《Journal of chemical crystallography》2009,39(4):299-302
Abstract
One trinuclear di-n-butyltin(IV) complex with salicylaldoxime (o-HON=CHC6H4OH=HONZOH), (Bu2Sn)(Bu2SnO)(Bu2SnOH)(ONZOH)(ONZO), has been synthesized and characterized by elemental analyses, IR spectrum, and single crystal X-ray diffraction.
This complex is a small cluster displaying two unequivalent salicylaldoximate with one seven-coordinate pentagonal–bipyramidal
tin atom linked two five-coordinate trigonal–bipyramidal tin atoms via a network of oxygen atoms by Sn–O–Sn bridges. The hydrogen
bonds (o-HON=CHC6H4–O…H–O) are observed in the complex. These hydrogen bonds include intramolecular hydrogen bonds and intermolecular hydrogen
bonds. (Bu2Sn)(Bu2SnO)(Bu2SnOH)(ONZOH)(ONZO) belongs to monoclinic: space group P21/n, with a = 12.2307(15) ?, b = 17.361(2) ?, c = 20.976(3) ?, β = 94.424(2)°, V = 4440.5(10) ?3, Z = 4, D
c
= 1.500 g/cm3, μ(MoKα) = 1.715 mm−1, F(000) = 2024, and final R
1 = 0.0426, wR
2 = 0.1064 for observed reflections 7779(I > 2σ(I)).
Index abstract The title compound, di-n-butyltin(IV) complex with salicylaldoxime, was synthesized and its crystal structure determined. Single crystal X-ray diffraction
analysis reveals that the molecular structure of the title compound is trinuclear. The complex is a small cluster displaying
two unequivalent salicylaldoximate with one seven-coordinate pentagonal–bipyramidal tin atom linked two five-coordinate trigonal–bipyramidal
tin atoms via a network of oxygen atoms by Sn–O–Sn bridges.
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14.
Abstract The title compound, C33H52O8·CH3OH·H2O, isolated from Solanum torvum, consisted of a solagenin 6-O-(β-d-quinovopyranoside) molecule, a methanol solvate and a hydrate. The six-membered rings A, B, C, F and G have chair conformations.
The five-membered ring D adopts a half-chair conformation and the ring E adopts an envelope conformation. The A/B, B/C and
C/D ring junctions are trans, whereas the D/E junction is cis. The molecular packing appeared to be established by alternation of a hydrophilic region involving methanol molecules, water
molecules and the β-d-quinovopyranoside of the steroid nucleus via the classic O–H···O hydrogen bonds and a hydrophobic region consisted by the
other part of the steroid nucleus via weak C–H···O hydrogen bonds and van der Waals forces.
Graphical Abstract The molecular packing of the title compound appeared to be established by alternation of a hydrophilic region involving methanol
molecules, water molecules and the β-d-quinovopyranoside of the steroid nucleus via the classic O–H···O hydrogen bonds and a hydrophobic region consisted by the
other part of the steroid nucleus via weak C–H···O hydrogen bonds and van der Waals forces.
相似文献
15.
Arzu Özek Çiğdem Albayrak Mustafa Odabaşoğlu Orhan Büyükgüngör 《Journal of chemical crystallography》2009,39(5):353-357
Abstract The crystal structure of C14H12ClNO2 was determined by X-ray analysis. It crystallizes in the triclinic space group Pc with a = 12.5346(10) ?, b = 4.5101(3) ?, c = 12.0534(11) ?, α = 90.00o, β = 113.669(6)o, γ = 90.00o, Z = 2, Dx = 1.393 mg/m3, μ (MoKα) = 0.298 mm−1. The title compound is photochromic and molecule is non-planar. It adopts a phenol–imine tautomeric form with a strong intramolecular
O–H···N hydrogen bond and a strong intermolecular C–H···O hydrogen bond. Minimum energy conformations AM1 were calculated
as a function of the three torsion angles θ1(C10–C9–N1–C8), θ2(C9–N1–C8–C1) and θ3(N1–C8–C1–C6), varied every 10°. As in the X-ray experiment results, molecule has an angle that makes it non-planar between
two aromatic rings in AM1 optimized geometry.
Graphical Abstract Molecular and crystal structure of [(E)-2-[(3-chlorophenylimino)methy])-4-methoxyphenol], C14H12ClNO2, have been determined by single crystal X-ray diffraction study, and conformational analysis of the title molecule with respect
to the selected torsion angle has been achieved by AM1 semi-empirical calculations.
相似文献
16.
Hüseyin Ünver Mustafa Yıldız Aşkın Kiraz Özen Özgen 《Journal of chemical crystallography》2009,39(1):17-23
Abstract The Schiff base (Z)-6-[(2-hydroxyphenylamino)methylene]-2-methoxycyclohexa-2,4-dienone has been synthesized from the reaction of 2-aminophenol
with 2-hydroxy-3-methoxybenzaldehyde. The title compound has been characterized by elemental analysis, FT-IR, 1H-NMR, 13C-NMR and UV–Visible techniques. The structure of the title compound also was determined crystallographically. The crystal
structure has been solved by direct methods and refined by full-matrix least squares. The title compound crystallize in the
monoclinic space group P21/c with a = 10.438(1), b = 8.851(1), c = 12.746(1) ?, β = 95.72(1)°, V = 1171.7(2) ?3, D
x
= 1.379 g cm−3, respectively (R1 = 0.0522 and wR2 = 0.126 for 1442 reflections [I > 2σ(I)]).
Index Abstract
N-salicylideneaniline derivatives have been shown to exist as tautomeric forms due to intramolecular proton shifts between
the phenol-oxygen and the imine-nitrogen, via intramolecular hydrogen bonding O–H···N or O···H–N.
相似文献
17.
Jun Wang Jun Fan Wei-guang Zhang Zhi-hong Wang Jing-bo Tan 《Journal of chemical crystallography》2009,39(8):585-588
Index Abstract In the dinuclear compound (HPhen)2[Sm2(Hsal)8(H2O)2] · 2H2O (Hsal = o-HOC6H4CO2
−, Phen = 1,10-phenanthroline), intermolecular hydrogen bonds and π–π stacking interactions between parallel aromatic rings
result in the formation of a two-dimensional supramolecular network.
相似文献
18.
R. Alan Howie Edward R. T. Tiekink James L. Wardell Solange M. S. V. Wardell 《Journal of chemical crystallography》2009,39(4):293-298
Abstract The central mercury atom in Hg[S2CN(CH2CH2OH)2]2 is asymmetrically chelated by two dithiocarbamate ligands leading to a distorted square planar geometry. Molecules aggregate
into supramolecular chains via Hg···S interactions that are connected into a three dimensional array by extensive hydrogen
bonding interactions. The compound crystallizes in the orthorhombic space group Pna21 with a = 13.8173(7) ?, b = 4.5307(1) ?, c = 26.0261(12) ?, and Z = 4.
Index Abstract Molecules associate into supramolecular chains via Hg···S interactions and these are connected into a three dimensional architecture
by O–H···O hydrogen-bonding interactions.
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19.
Abstract The synthesis, characterization, and molecular structure of the title compound, [(1-benzylpyrazole)[N,N-bis(2-aminoethyl)-1,2-ethanediamine]copper(II)] diperchlorate, [(nbp)(tren)Cu(II)](ClO4)2, 2 · 2ClO4, is reported. The salt crystallized in the monoclinic space group P21/n with a = 10.1453(5) ?, b = 17.5250(8) ?, c = 13.6021(6) ?, β = 100.737(19)° and V = 2376.06(19) ?3 with Z = 4. The structure contains copper(II) (nbp)(tren) cations, each with a distorted-trigonal-bipyramidal CuN5 coordination geometry, separated by perchlorate anions. The cations exhibit steric strain associated primarily with close
contacts between the methylene protons of the nbp ligand and one of the amine groups of the tren ligand. The strain has a
noticeable effect on the coordination geometry and certain physical properties of the complex.
Graphical Abstract In the title structure, steric strain in the (nbp)(tren)Cu(II) cations, associated with close contacts between protons of
the nbp ligand and two of the amine groups of the tren ligand (dashed lines in the figure below) affects certain physical
properties of the cation and is consistent with an anomalously long Cu(II)–N(pyrazole) distance (Cu–N41) and an unusually
large axial–equatorial angle, N41–Cu–N12.
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