共查询到20条相似文献,搜索用时 31 毫秒
1.
Wan-Ju Zhang Yan-Tuan Li Zhi-Yong Wu Zhi-Qiang Liu Zhi-Chao Zheng 《Journal of chemical crystallography》2008,38(9):655-658
Abstract A mixed-ligand complex Cu(IDA)(NBZIM)(H2O) (IDA = iminodiacetate dianion, NBZIM = 6-nitro-1H-benzimidazole) has been synthesized and characterized by elementary analysis,
IR, UV-Vis, molar conductivity and single crystal X-ray diffraction. It crystallizes in the triclinic system, space group
P
with a = 6.9423(14), b = 9.3100(19), c = 11.754(2) ?, α = 69.61(3), β = 85.87(3), γ = 83.87(3)°, Z = 2, R
1 = 0.0463 and ωR
2 = 0.0987. The single crystal X-ray analysis reveals that the Cu(II) atom is coordinated by one tridentate iminodiacetate
dianion, one monodentate nitrobenzimidazole molecule and one water molecule, in a distorted square base pyramidal coordination
geometry. The iminodiacetate dianion chelates the Cu(II) atom in the meridional mode. A three-dimensional network is formed
by hydrogen bonds and stabilized by NBZIM π-π stacking interactions. The interaction of the complex with Fish sperm DNA has
also been studied using absorption spectra.
Index Abstract In the crystal of Cu(IDA)(NBZIM)(H2O), each molecule is linked to other six neighbouring ones by ‘eight’ hydrogen bonds in four cases by means of the ‘symmetry
related’ linkage.
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2.
Abstract Bis(isothiocyanato)-bis(pyridine) zinc(II) crystal has been prepared at room temperature and characterized by elemental analysis,
IR spectrum and X-ray single crystal determination. The complex crystallizes in monoclinic space group P21/m with unit cell parameters: a = 5.5786(3), b = 11.0587(5), c = 12.1616(6) ?, β = 96.776(3)°, V = 745.03(6) ?3, Z = 2, D
x
= 1.514 g cm−3. The X-ray structure determination has revealed that the crystal is centered-symmetrical and the crystallographic symmetry
face runs the two isothiocyanate ligands and the Zn(II) cation.
Index Abstract The title compound, bis(isothiocyanato)-bis(pyridine) zinc(II), was synthesized by zinc compound, KSCN and C5H5N (pyridine) and its crystal structure was determined. Single crystal X-ray structure determination reveals that the crystal
is centered-symmetrical, and the crystallographic symmetry face runs the two isothiocyanate ligands and the Zn(II) cation.
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3.
Hande Petek Çiğdem Albayrak Mustafa Odabaşoğlu İsmet Şenel Orhan Büyükgüngör 《Journal of chemical crystallography》2008,38(12):901-905
Abstract The single crystal X-ray diffraction analysis of the title compound, C15H15NO3, shows that the structure is adopted to its NH tautomeric form and crystallizes in the orthorhombic space group P bcn with a = 21.2424(15) ?, b = 12.7696(9) ?, c = 9.3605(10) ?, Z = 8, V = 2539.1(4) ?3, D
c
= 1.346 g/cm3. The molecular conformation in the crystal is stabilized by an intramolecular H-bond and the crystal structure is stabilized
by the bifurcated O–H···O type intermolecular H-bonds. In order to understand the effects on conformational flexibility of
the title molecule, molecular energy profile was calculated as a function of the selected torsion angle by means of AM1 semi-empirical
method.
Index Abstract Molecular and crystal structure of [(Z)-2-ethoxy-6-[(2-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone], C15H15NO3, 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
4.
M. Brad Peori Keith Vaughan Valerio Bertolasi 《Journal of chemical crystallography》2009,39(3):178-181
Abstract The crystal structure of bis-(p-Ethoxycarbonylphenylamino-)methane (1) has been determined by single crystal X-ray diffraction analysis. The bis-aminal (1) molecule is V-shaped and situated on a twofold axis passing through C1 with the phenyl rings forming a dihedral angle of
70.2(1)°. The carboxylate and phenyl groups are coplanar. The crystal structure of 1 is compared with the structure of the closely related aminals, 2–5. Crystal data: 1 C19H22N2O4, tetragonal, space group I4
1
cd (N.110), a = 20.4760(7) Ǻ, b = 20.4760(7) Ǻ, c = 8.2984(3) ?, and V = 3477.7(2) ?3, for Ζ = 8.
Index Abstract The crystal structure of bis-(p-ethoxycarbonylphenylamino-)methane (1) has been determined by single crystal X-ray diffraction analysis.
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5.
Michael G. B. Drew Debashree Das Senjuti De Jnan Prakash Naskar Dipankar Datta 《Journal of chemical crystallography》2008,38(7):507-512
Abstract The X-ray crystal structure of the 1:2 condensate (1) of hydrazine hydrate and 4-methyl-imidazole-5-carboxaldehyde has been
determined. The molecule is centrosymmetric crystallising in the space group Fddd with cell dimensions: a = 10.557(14), b = 17.062(22), c = 24.759(27) ?. Fourier map shows that the NH hydrogen atom of each imidazole moiety has equal possibility of occupying any
of its two ring N atoms. This poses the possibility of finding three tautomers in 1 in the solid state. Consideration of the H-bonding pattern observed in 1 and related B3LYP/6-311+G(2d,p) calculations show that only two tautomers are present in the solid state. The situation is
compared with that in the structure of 4(5)-nitro-5(4)-methoxy-imidazole reported previously by Kubicki.
Graphical Abstract
The inherent disorder of the ring N–H hydrogen atoms in the shown centrosymmetric molecule (blue, C; deep blue, N; grey, H)
which contains two imidazole moieties, poses the possibility of the coexistence of three tautomers in the solid state. The
observed and theoretical [from B3LYP/6-311+G(2d,p) calculations] H-bonding pattern indicate that only two tautomers are present
in the solid state.
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6.
Hua Cao Hong-Bin Zhao Fu-Hui Zhou Jie-Pin Liu Yan-Li Liu 《Journal of chemical crystallography》2009,39(1):51-54
Abstract The crystal structure of the title compound, C64H70N4O4, has been determined by single crystal X-ray diffraction methods. The title compound crystallizes in the monoclinic space
group P2(1)/c with cell dimensions a = 13.8946(3) ?, b = 16.1069(3) ?, c = 12.1974(2) ?, β = 93.4050(10)°, Z = 2. The porphyrin core to be composed of four pyrrole rings linked through methane carbon bridges. Each molecule lies across
a crystallographic inversion center. The porphyrin core is planar, which facilitates π-electron delocalization. The inner
nitrogen H atoms are found localized on opposite pyrrole rings and these rings differ structurally from the other two pyrrole
rings. The imino H atoms form bifurcated intramolecular hydrogen bonds with the adjacent unprotonated N atoms due to the contract
porphyrin core.
Graphical Abstract The crystal structure of meso-tetrakis[4-(pentyloxy)phenyl]porphyrin is reported in this paper.
相似文献
7.
Abstract 3-Acetylaconitine (1), C36H49NO12, was isolated from the ammonium hydroxide wetted root of A. szechenyianum Gay. X-ray diffraction analysis demonstrated that it consists of four-six-membered rings A, B, C, D and two-five-membered
rings E, F. The fused-ring system A, B, C and D are in chair, chair, chair and boat conformations, respectively; ring E is
in a half-chair; and ring F is in an envelope confirmation. The crystal of 3-acetylaconitine is in orthorhombic crystal system
with space group P212121, lattice constants: a = 9.2002(8) ?, b = 11.06454(9) ?, and c = 33.072(3) ?, V = 3543.3(5) ?3, Z = 4.
Index Abstract 3-Acetylaconitine, C36H49NO12, was isolated from the ammonium hydroxide wetted root of A. szechenyianum Gay, and its crystal and molecular structure was determined by X-ray diffraction analysis.
相似文献
8.
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.
相似文献
9.
Jin-Min Li 《Journal of chemical crystallography》2009,39(2):128-130
Abstract Hydrated zinc perchlorate reacted with sodium azide and 1-(1,10-phenanthrolin-2-yl)-2-pyridone (L) in methanol solution and
resulted in the formation of a new binuclear complex: [Zn2(μ-N3)2(N3)2(L)2]. 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 = 11.409(2), b = 8.0733(15), c = 18.163(3) Ǻ, β = 99.095(3)°. In the complex two azide anions act as bridge ligand and another two azide anion and two 1-(1,10-phenanthrolin-2-yl)-2-pyridone
function as terminal ligands, and Zn(II) ion lies in a distorted triangle bipyramid geometry.
Index Abstract The title binuclear Zn(II) complex was synthesized by zinc perchlorate, sodium azide and 1-(1,10-phenanthrolin-2-yl)-2-pyridone
and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that azide anion function as both
bridge ligand and terminal ligand, and 1-(1,10-phenanthrolin-2-yl)-2-pyridone only acts as a terminal ligand. 相似文献
10.
Jin Cai Wen Zhou Junqing Chen Min Sun Min Ji 《Journal of chemical crystallography》2009,39(2):108-111
Abstract Isosteviol derivative: benzoyloxymethyl (4α,8β,13β)-13-methyl-16-oxo-17-norkauran-18-carbonate ester was synthesized by esterification
of isosteviol with chloromethyl benzoate and its crystal structure was determined by X-ray diffraction method. The compound
crystallizes in the triclinic space group P1 with unit cell parameters: a = 8.784(3) ?, b = 9.079(3) ?, c = 15.950(6) ?, α = 79.343(6)°,
β = 79.061(5)°, γ = 89.849(5)°, Z= 2. The conformation of rings A and B is chair, whereas the conformation of ring C is unsymmetrical twist chair. The carbonyl group at the C20 is coplanar with the benzene ring. The fragment of the ester group occupying the pseudoaxial
site of C1 position adopts a zigzag conformation.
Index Abstract Isosteviol derivative: benzoyloxymethyl (4α,8β,13β)-13-methyl-16-oxo-17-norkauran -18-carbonate ester was synthesized and
its crystal structure was determined by X-ray diffraction method.
相似文献
11.
Perla Cruz-Mondragón M. Concepción Lozada Benjamín Ortiz Raúl G. Enríquez Manuel Soriano-García 《Journal of chemical crystallography》2009,39(7):474-477
Abstract Grandiflorenic acid [(−)-kaura-9(11)-16-dien-19-oic acid] methyl ester (2), C21H30O2, was synthesized from grandiflorenic acid, isolated from the plant Montanoa tomentosa. Compound (2) was formerly described as an oily derivative. X-ray diffraction analysis of (2) demonstrated that it consists
of four rings, three six-membered rings (I, II and III) and one five-membered ring (IV). I, II and III rings occur in chair,
twist, and envelope conformations, respectively. Ring IV occurs in a conformation between envelope and half-chair. The crystal
of grandiflorenic acid methyl ester is in monoclinic crystal system with space group P21, lattice constants: a = 7.2170(10), b = 11.4170(10), c = 11.2850(10) ?, β = 98.700(10)°, V = 919.1(2) ?3 and Z = 2.
Index Abstract Grandiflorenic acid [(−)-kaura-9(11)-16-dien-19-oic acid] methyl ester (2) was synthesized. This compound was formerly considered as an oily derivative. The crystal structure of (2) was obtained by determination of X-ray diffraction from suitable single crystals.
相似文献
12.
Yong-Juan Song Zheng-Bo Han Yong-Ke He Peng Zhang 《Journal of chemical crystallography》2008,38(12):891-894
Abstract A new indium(III) coordination polymer [In(OH)(Hpdc)(H2O)]
n
(1) H3pdc = 3,5-pyrazole-dicarboxylic acid) has been synthesized under hydrothermal condition and characterized by the elemental
analysis and single crystal X-ray diffraction. X-ray diffraction analysis reveals that 1 (C5H5InN2O6) crystallizes in the monoclinic space group P21/n, and features an interesting 2D layer constructed by 1D In–Hpdc chains and μ
2-OH ligands. Unit cell parameters for 1: a = 10.406(2), b = 6.326(2), c = 11.631(2) ?, β = 104.0(1)°, and Z = 4.
Index Abstract The title compound, [In(OH)(Hpdc)(H2O)]
n
(H3pdc = 3,5-pyrazole-dicarboxylic acid), was synthesized under hydrothermal condition by the treatment of InCl3·4H2O with 3,5-pyrazole-dicarboxylic acid and its crystal structure determined. Single crystal X-ray diffraction analysis reveals
that the molecular structure of the title compound is an interesting 2D layer constructed by 1D In–Hpdc chains and μ2-OH ligands.
相似文献
13.
Abstract A new complex, [H3teta][Mo(CN)8] · H2O, (teta = 5,7,7,12,14,14-hexamethyl-1,4,8,11-tetra-azacyocloteradeca-4,11-diene), has been synthesized and characterized
by IR spectrum, element analysis and single crystal X-ray diffraction: monoclinic, space group P2(1)/c with a = 10.8553(8) ?, b = 12.4854(8) ?, c = 22.6348(15) ?, α = 90.00°, β = 97.3080(10)°, γ = 90.00°, Mr = 609.63, v = 3042.8(4), Z = 4. There are one [H3teta]3+, one [Mo(CN)8]3− and one water molecule in the asymmetric unit. The complex is interconnected through hydrogen bond and formed into a 3D porous
network.
Graphical Abstract A new complex, [H3teta][Mo(CN)8] · H2O, has been synthesized and characterized by IR spectrum, element analysis and single crystal X-ray diffraction. And it shows
a 3D porous network through hydrogen bonds.
相似文献
14.
Abstract The crystal structures of [Cu(py)4(ClO4)](ClO4) (1), [V(pic)2(OH)](NO3)2 · H2O (2) and [Ni(H2O)6][Ni(dpa)2] · 2H2O (3) [py = Pyridine, picH = Pyridine-2-carboxylic acid, dpaH2 = Pyridine-2,6-dicarboxylic acid] was determined by single-crystal X-ray diffraction techniques. Solid-state structural analysis
shows that all these complexes from extensive 3D network structure via supramolecular self-assembly. The crystal structures
are stabilized by extended hydrogen bonding interactions. The complex 2 forms orange V2O5 micro spheroids when heated at ~400 °C for 6 h.
Graphical Abstract Hierarchical supramolecular self-assembly of transition metal complexes of pyridine based ligands in crystal.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
15.
Abstract Crystals of D(−)-amino-(4-hydroxyphenyl)acetate were analyzed by single crystal X-ray diffraction. The compound crystallizes in the chiral
space group, P21 (No. 4) with one molecule in the asymmetric unit and a = 5.0994(10) ?, b = 9.3169(19) ?, c = 8.6960(17) ?, β = 91.50(3)°. The intermolecular interactions in the crystal have been visualised by plotting the Hirshfeld surface of the
molecule.
Graphical Abstract The extensive hydrogen bonding network in D(−)-amino-(4-hydroxyphenyl)acetate has been described and visualised by plotting its Hirshfeld surface.
相似文献
16.
Jürgen Brüning Michael Bolte Martin U. Schmidt 《Journal of chemical crystallography》2009,39(4):256-260
Abstract The new toluene hemisolvate of the piperazinium salt of esomeprazole, ((S)-5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3H-benzimidazole, C17H19N3O3S) has the composition piperazinium esomeprazolate 0.5 toluene. The unit cell has monoclinic P21 symmetry with the cell parameters a = 10.0903(16) ?, b = 16.234(3) ?, c = 15.316(2) ?, β = 92.746(12)°, V = 2,506.0(7) ?3. It contains four piperazinium, four esomeprazolate and two toluene molecules. The crystal structure exhibits intermolecular
hydrogens bonds within the layers and Van der Waals contacts between the layers. Additionally, three new crystal phases of
solvent-free piperazinium esomeprazolate were found.
Index Abstract The title compound is a toluene hemisolvate of the piperazinium salt of esomeprazole, ((S)-5-methoxy-2-[(4-methoxy-3,5-dimethyl-pyridin-2-yl)methylsulfinyl]-3H-benzimidazole.
Single crystal X-ray diffraction analysis reveals that the molecules crystallize in layers. In a layer the molecules are held
together by classical hydrogen bonds whereas the layers on the other hand are connected by vdW
contacts.
相似文献
17.
Abstract A new 1D coordination polymer, [Cd(pydc)(phen)]n (1) (pydc = pyridine-2,3-dicarboxylic acid, phen = 1,10-phenanthroline), has been hydrothermally synthesized and characterized
by the elemental analysis, IR spectroscopy and single crystal X-ray diffraction. X-ray diffraction analysis reveals that 1 (C19H11CdN3O4) crystallizes in triclinic space group P-1, features an interesting 3D zipper-like network constructed from 1D ribbons via π–π stacking interactions. Unit cell parameters
for 1: a = 7.681(1) ?, b = 10.546(2) ?, c = 11.358(2) ?, α = 107.12(2)°, β = 99.50(2)°, γ = 109.12 (2)° and Z = 2.
Index Abstract The title compound, [Cd(pydc)(phen)]n (1) (pydc = pyridine-2,3-dicarboxylic acid, phen = 1,10-phenanthroline), has been hydrothermally
synthesized and characterized. X-ray diffraction analysis reveals that 1 features an interesting 3D zipper-like networks constructed by 1D ribbons via π–π stacking interactions.
相似文献
18.
Abstract Amines do have rare tendency to undergo aerial carbonation to form carbamic acid. Four different 1:1 molecular complex of
carbamate salts reported herein obtained by the aerial carbonation of cyclic amines. X-ray crystal structures show a systematic
change in the molecular structure did bring some gradual supramolecular change from one structural motif to another.
Index Abstract Amines do have rare tendency to undergo aerial carbonation to form carbamic acid.
Four different 1:1 molecular complexes of carbamate salts reported herein obtained by the aerial carbonation of cyclic amines.
X-ray crystal structures show a systematic change in the molecular structure did bring some gradual supramolecular change
from one structural motif to another.
相似文献
19.
Abstract The manganese complex [Mn(H2O)(tptz)(CH3COO)][N(CN)2] · 2H2O 1 (tptz = 2,4,6-tris-(2-pyridyl)-1,3,5-triazine) has been synthesized and structurally characterized by X-ray diffraction,
element analysis and IR spectrum. It crystallizes in the monoclinic space group C2/c, a = 14.6898(1) ?, b = 13.4002(9) ?, c = 26.865(2) ?, β = 99.672(3)°, V = 5213.0(7) ?3, Z = 8. The number of coordination around Mn(II) atom is seven; it is coordinated equatorially by three nitrogen atoms from
tptz, and two oxygen atoms from acetate, and axially by one nitrogen atom of dicyanamide and one coordinated water molecule.
The crystal structure is stabilized through hydrogen bonds.
Index Abstract The title compound, [Mn(H2O)(tptz)(CH3COO)][N(CN)2] · 2H2O was synthesized by the treatment of 2,4,6-tris(2-pyridyl)-1,3,5-triazine (tptz) and Mn(OAc)2 · 4H2O, with NaN(CN)2 and its crystal structure determined. Single crystal X-ray diffraction analysis reveals that the number of coordination around
Mn(II) atom is seven.
相似文献
20.
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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