共查询到20条相似文献,搜索用时 31 毫秒
1.
M. Ramos Silva A. J. F. N. Sobral J. A. Silva A. C. Santos S. M. Melo A. Matos Beja 《Journal of chemical crystallography》2007,37(10):695-698
Abstract A new substituted pyrrole, a precursor of meso-free-porphyrins, has been synthesised and characterised by single-crystal X-ray
diffraction: monoclinic, P21/c with a = 14.607(9) ?, b = 5.136(2) ?, c = 25.832(17) ?, β = 108.14(5)°, Mr = 349.41, V = 1841.6(18) ?3, Z = 4. The molecules are assembled in centrosymmetric dimers via strong N–H...O hydrogen bonds. The dimers are gathered
into chains via C–H...π intermolecular interactions.
Graphical abstract The molecules in 4-benzyl-5-methoxymethyl-3-methyl-1H-pyrrole-2-carboxylic acid benzyl ester are joined in dimmers by strong
hydrogen bonds. The dimmers are aggregated in chains running along the b axis through C-H...?€ intermoleculear interactions.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
2.
P. S. Pereira Silva M. Ramos Silva J. A. Paixão A. Matos Beja 《Journal of chemical crystallography》2009,39(9):669-671
Abstract A new complex of diphenylhydantoin, pentaaquabis[(5,5-diphenylhydantoinato)potassium], has been synthesized and the structure
has been solved by X-ray diffraction. The crystals are monoclinic, space group C2/c, with a = 34.959(5) ?, b = 8.273(4) ?, c = 11.692(2) ?, β = 109.069(13)°, M
r = 670.80, V = 3196.0(17) ?3, Z = 4 and R = 0.050. The potassium cations are assembled in dimers bridged through the carbonyl O atoms of the anions. The metal atom
is in a distorted octahedral coordination environment.
Index Abstract In pentaaquabis[(5,5-diphenylhydantoinato)potassium] the potassium cations are coupled in dimers through the carbonyl O atoms
of the anions.
相似文献
3.
Li Zhang Guan-Cheng Xu Lang Liu Guang-Fei Liu Dian-Zeng Jia 《Journal of chemical crystallography》2008,38(2):151-155
Abstract A new compound 1-phenyl-3-methyl-4-(salicylidene hydrazide)-phenylethylene-pyrazolone-5 (PMPeP-SHZ) has been synthesized and
characterized by elemental analysis, IR spectrum, MS and single crystal X-ray diffraction. The compound crystallizes in a
monoclinic, space group P2(1)/c with cell parameters: a = 10.8275(19) ?, b = 24.689(4) ?, c = 9.7167(16) ? and β = 95.127(4)°, Z = 4, S = 1.097. In the crystal structure, the compound presents in the diketo form. The structure exhibits both intra- and intermolecular
hydrogen bonding and the molecules are interlinked through hydrogen bonds forming an infinite 2D network. The fluorescent
result shows blue emission at room temperature in solid state.
Graphical Abstract
Synthesis, Characterization and Crystal Structure of 1-Phenyl-3- methyl-4-(salicylidene hydrazide)-phenylethylene-pyrazolone-5
Li Zhang, Guan-Cheng Xu, Lang Liu, Guang-Fei Liu, and Dian-Zeng Jia*
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
4.
Su-Rong Fang Ai-Hong Yang Yan-Ping Zhang Hong-Ling Gao Jian-Zhong Cui 《Journal of chemical crystallography》2008,38(5):393-396
Abstract A new complex [Co(H2pztc)(bpy)H2O] (H4pztc = pyrazine-2,3,5,6-tetracarboxylic acid, bpy = 2,2′-bipyridine) has been synthesized by hydrothermal reactions of Co(NO3)2 · 6H2O with H4pztc and bpy and characterized by IR and X-ray diffraction single crystal structure analysis. It belongs to monoclinic system,
P21/c space group with a = 13.454(2) ?, b = 12.939(2) ?, c = 11.4993(19) ?, α = 90°, β = 111.640(3)°, γ = 90°. This complex is assembled into 3D supramolecular architecture by hydrogen bonds (O–H···O, C–H···O).
Index Abstract A new complex of cobalt(II) with pyrazine-2,3,5,6-tetracarboxylic acid and 2,2′-bipyridine is assembled by intermolecular
hydrogen bonds forming 2D layer and 3D supramolecular network.
相似文献
5.
Manuela Ramos Silva Claudia Cardoso Ana Matos Beja Jose A. Paixão Sergio R. Domingos 《Journal of chemical crystallography》2008,38(6):403-406
Abstract Crystal structure of diphenylacetic acid has been solved by X-ray diffraction. The crystals are monoclinic, space group P21/c, with a = 12.254(4) ?, b = 7.2260(8) ?, c = 17.521(4) ?, β = 133.38(1)°, Mr = 212.24, V = 1127.6(5) ?3, Z = 4 and R = 0.045. A strong hydrogen bond links the molecules in dimers. The dimers are connected by weaker C–H···π and π···π interactions.
A calculation was performed for the isolated molecule and for the dimer within the Hartree-Fock (HF) level with a 6-311G(d)
basis set. In both calculations, the minimum of the energy is achieved with the phenyl rings assuming a more symmetric arrangement
around the central carboxylic plane than is experimentally observed.
Graphical Abstract In diphenylacetic acid the molecules are coupled in dimers by a strong hydrogen bonds. Weaker intermolecular interactions
involving the aromatic ring π systems join the dimers together.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
6.
Ana T. Marques Joana A. Silva Manuela Ramos Silva Ana Matos Beja Licinia L. G. Justino Abilio J. F. N. Sobral 《Journal of chemical crystallography》2008,38(4):295-299
Abstract 2-Methoxy-5-phenylaniline, a promissor monomer for PANI studies, has been characterized by single-crystal X-ray diffraction
at two temperatures: orthorhombic, space group P212121, Z = 12 with a = 5.9900(2) ?, b = 20.4873(6) ?, c = 26.3727(8) ? and R = 0.0868 for 293(2) K and a = 5.8337(9) ?, b = 20.4428(31) ?, c = 26.0773(40) ? and R = 0.0669 for 120(2) K. There are three independent molecules in the unit cell. One of them is approximately planar, the other
two have the phenyl rings rotated. At room temperature the two latter molecules are joined in dimers through H-bonds and at
low temperature the same molecules are joined in columns that run along the a-axis.
Index Abstract
X-ray Diffraction and DFT Studies of 2-Methoxy-5-phenylaniline
Ana T. Marques, Joana A. Silva, Manuela Ramos Silva, Ana Matos Beja, Licinia L. G. Justino, Abilio J. F. N. Sobral
2-Methoxy-5-phenylaniline, a promissor monomer for PANI studies, has been characterized by single-crystal X-ray diffraction
at 293(2) K and 120(2) K. The three independent molecules in the unit cell show different conformations and establish distinct
intermolecular H-bonds.
相似文献
7.
Abstract The title compound containing two metal centers each complexes to one enantiopure chiral norephedrine-derived pyridyl-(bis)
oxazoline (pybox) ligand and linked by two hydroxide bridges, crystallizes to give rodlike form in the space group P21(# 4). Cell Parameters are a = 10.2344(18) ?, b = 13.952(3) ?, c = 23.371(4) ?, β = 94.586(4)°, V = 3326.6(10) ?3. The metal-hydroxide motif forms a square plane at the center of the structure with the scandium centers exhibiting a distorted
pentagonal bipyramid coordination sphere consisting of the chelating ligand and two additional triflouromethyl sulfonyloxy
species positioned anti to each other.
Graphical abstract The complex contains two metal centers each complexes to one enantiopure chiral norephedrine-derived pyridyl-(bis) oxazoline
(pybox) ligand and linked by two hydroxide bridges.
Structural report for Sc[(R,R)-norephedrine-pybox](OTf)3 dimeric complex
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
8.
Abstract The crystal structure of N′-(6-chloropyridin-3-formyl)-N-t-butyl urea, C11H14ClN3O2, has been established, and which belongs to monoclinic crystal system, space group Pn with unit cell dimensions a = 9.335(3) ?, b = 12.715(3) ?, c = 21.813(6) ?, β = 95.417(6)°, V = 2577.6(12) ?3 and Z = 8. An intramolecular N–H···O hydrogen bond forms a six-membered ring in the central part of the molecule. Both two N–H
atoms of single unit participate in intermolecular hydrogen bonds and an intramolecular hydrogen bond, respectively.
Index Abstract The crystal structure ofN′-(6-chloropyridin-3-formyl)-N-t-butyl urea, C11H14ClN3O2, has been established, and which belongs to monoclinic crystal system withZ = 8, space group Pn.
相似文献
9.
S. Naveen Sridhar M. Anandalwar J. Shashidhara Prasad Dinesh Manvar Arun Mishra Anamik Shah 《Journal of chemical crystallography》2008,38(4):315-319
Abstract 2,6-Dimethyl-5-(phenylcarbamoyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylate was synthesized in two steps and was
characterized spectroscopically and confirmed by X-ray diffraction studies. The molecule crystallizes in the monoclinic crystal
class in the spacegroup P21/c with cell parameters a = 10.5960(6) ?, b = 10.2450(7) ?, c = 19.5790(11) ?, β = 107.448(3)° and Z = 4. The 1,4-dihydropyridine ring in the structure adopts a flattened boat conformation.
Graphical Abstract 2,6-Dimethyl-5-(phenylcarbamoyl)-4-(3-nitrophenyl)-1,4-dihydropyridine-2-carboxylate was synthesized in two steps and was
characterized spectroscopically and confirmed by X-ray diffraction studies. The molecule crystallizes in the monoclinic crystal
class in the spacegroup P21/c with cell parameters a = 10.5960(6) ?, b = 10.2450(7) ?, c = 19.5790(11) ?, β = 107.448(3)° and Z = 4. The 1,4-dihydropyridine ring in the structure adopts a flattened boat conformation.
相似文献
10.
Poonam Kaushik Dejan-Krešimir Bučar Leonard R. MacGillivray 《Journal of chemical crystallography》2007,37(10):713-715
Abstract The crystal and molecular structure of trans-1,2-bis(2-benzothiazolyl)ethene is reported. Crystal data for 1: monoclinic, space group C 2/c, a = 24.926(3) ?, b = 4.843(1) ?, c = 11.164(1) ?, β = 105.274(5) °, V = 1300.0(3) ?3, and D
c
= 1.50 g/cm3 for Z = 4 and R = 0.028. The molecule crystallizes in the form of a colorless plate and forms one-dimensional slipped π-stacks.
Graphical Abstract The title compound crystallizes to form 1D slipped π-stacks in the solid state.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
11.
Bidhan A. Shinkre Dwayaja H. Nadkarni Samuel B. OwensJr. Gary M. Gray Sadanandan E. Velu 《Journal of chemical crystallography》2008,38(3):205-209
Abstract Details of the synthesis of the E isomer of 3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)acrylonitrile, and the X-ray crystal structures of both the E and Z isomers of this compound are presented. The E isomer crystallizes in the P21/c space group with cell parameters, a = 8.5659(17) ?, b = 16.399(3) ?, c = 11.224(2) ?, α = 90°, β = 95.27(3)°, γ = 90°and Z = 4. The Z isomer crystallizes in the Pca21 space group with cell parameters, a = 4.1223(8) ?, b = 19.113(4) ?, c = 19.453(4) ?, α = 90°, β = 90°, γ = 90° and Z = 4.
Index Abstract Synthesis of E isomer and X-ray crystal structure determination of both E and Z isomers of 3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)acrylonitrile
are presented.
相似文献
12.
Yuping Zhang Liyan Wang Shouwu Wang Baolong Li Yong Zhang 《Journal of chemical crystallography》2008,38(2):81-84
Abstract The cadmium(II) complex [Cd(phba)2(bim)(H2O)2]n (1) (phba = 4-hydroxybenzoate, bim = 1,2-bis(imidazol-1-yl)ethane) has been synthesized and structurally characterized by X-ray
diffraction analysis. It crystallizes in the monoclinic space group C2/c, a = 23.820(4) ?, b = 9.5331(14) ?, c = 11.1086(19) ?, β = 111.519(4)°, V = 2346.7(7) ?3, Z = 4. The coordination geometry of Cd(II) atom is distorted octahedral; it is coordinated by two nitrogen atoms from the imidazole
rings of two symmetry-related bim molecules, and four oxygen atoms from two symmetry-related phba anions and two water molecules.
The Cd(II) atoms are bridged by bim molecules to form a one-dimensional chain.
Graphical abstract
Synthesis and crystal structure of a
one-dimensional chain cadmium
coordination polymer bridged
through 1,2-bis(imidazol-1-yl)ethane
Yuping Zhang, Liyan Wang,
Shouwu Wang, Baolong Li, Yong Zhang
The cadmium(II) complex [Cd(phba)2(bim)(H2O)2]n (1) has
been synthesized and structurally characterized by X-ray
diffraction analysis. The coordination geometry of Cd(II) atom
is distorted octahedral; it is coordinated by two nitrogen atoms
from the imidazole rings of two symmetry-related bim ligands,
and four oxygen atoms from two symmetry-related phba anions
and two water molecules. The Cd(II) atoms are bridged by bim
ligands to form a one-dimensional chain. 相似文献
13.
Abstract By crystallization from dilute solutions of acetic acid (2–4%) in diethyl ether, acetone, or methyl ethyl ketone, 6,6′-dimethoxy-gossypol
forms a solvate with acetic acid in a one-to-one molar ratio. The compound crystallizes in the triclinic P
space group and has unit cell dimensions of a = 7.5793(10) ?, b = 14.7211(19) ? and c = 14.740(2) ?, α = 106.260(3)°, β = 102.310(3)°, γ = 95.975(3)°, Z = 2. The structure was solved by direct methods and refined to an R1 value of 0.0394 on 4252 observed reflections. Enantiomeric
pairs of dimethoxy-gossypol molecules form centrosymmetic dimers that are characterized by a pair of intermolecular hydrogen
bonds and by hydrophobic stacking between pairs of naphthalene rings. The acetic acid molecule accepts a hydrogen bond from
a gossypol hydroxyl group and donates to a hydrogen bond with one of the aldehyde groups of an adjacent gossypol molecule.
Although there is less hydrogen bonding in this structure than in the gossypol:acetic acid (1:1) structure, the molecular
packing of the two compounds is similar.
Graphical abstract
Crystal and molecular structure of 6,6′-dimethoxy-gossypol:acetic acid (1:1)
Michael K. Dowd and Edwin D. Stevens
The molecular structure of the acetic acid solvate of 6,6′-dimethoxy-gossypol is presented.
相似文献
14.
Joana A. Silva Ana C. Santos Ana T. Marques Manuela Ramos Silva Ana Matos Beja Abílio J. F. N. Sobral 《Journal of chemical crystallography》2008,38(4):301-303
Abstract A new pyrazine compound, has been synthesised and characterised by single-crystal X-ray diffraction: monoclinic, P21/c with a = 11.0707(3) ?, b = 5.23700(10) ?, c = 16.6997(5) ?, β = 103.5385(16)°, Mr = 376.40, V = 941.30(4) ?3, Z = 2. Each molecule possesses C
i
symmetry with the two halves of the molecule related by an inversion centre. C–H···π and C=O···π interactions held the molecules
together.
Index Abstract C–H···π and C=O···π intermolecular interactions in dibenzyl-3,6-dimethylpyrazine-2,5-dicarboxylate
Joana A. Silva, Ana C. Santos, Ana T. Marques, Manuela Ramos Silva, Ana Matos Beja, Abílio J. F. N. Sobrala
In dibenzyl-3,6-dimethylpyrazine-2,5-dicarboxylate, each molecule possesses C
i
symmetry. The molecules are assembled in chains via carbonyl···π interactions.
Electronic supplementary material The online version of this article (doi: ) contains supplementary material, which is available to authorized users. 相似文献
15.
Yonghong Liu Xiangqian Dai Xiaolan Liu Wei Xu Rong Guo 《Journal of chemical crystallography》2008,38(2):109-113
Abstract The title compound, 2-Ferrocenylmethylidenehydrazono-1,3-dithiolane was synthesized by ferrocene- carboxaldehyde with 2-hydrazono-1,3-dithiolane
and characterized by elemental analysis, 1H NMR, IR, UV-Vis and single crystal XRD. The crystal belongs to orthorhombic, space group Fdd2 with unit cell parameters a = 27.487(4) ?, b = 35.239(6) ?, c = 6.0517(9) ?, V = 5861.7(16) ?3, Z = 16, Dc = 1.497, Mr = 330.24, μ = 1.300 mm−1, F(000) = 2720, R
1
= 0.0413, and wR
2
= 0.0753. The molecule is the anti-rotamer of the trans-isomer and every molecule joins each other to a zig-zag chain through
the intermolecular unclassical hydrogen-bonds of C(7)–H(7)···N(1) (3.449(8) ?, 172°). Further every chain self-assembles into
a three-dimensional networking structure via another intermolecular unclassical hydrogen-bonds of C(1)–H(1A)···π/Cg (3.597(7) ?,
143°) and the weak inter molecular interaction forces of C(4)–H(4)···S(1) (3.742(7) ?, 139°) and C(14)–H(14)···H(6) (3.080(7) ?,
134°).
Graphical Abstract
Synthesis and Structure of 2-Ferrocenylmethylidenehydrazono-1,3-dithiolane
Yonghong Liu, Xiangqian Dai, Xiaolan Liu, Wei Xu, and Rong Guo
College of Chemistry and Chemical Engineering, Yangzhou University, Yangzhou, 225002, P.R. China
The title compound was synthesized and characterized by elemental analysis, 1H NMR, 13C NMR, IR, UV-Vis and single crystal
XRD.
相似文献
16.
Joseph M. Ellsworth Zeeshan M. Khaliq Kathryn L. Seward Mark D. Smith Hans-Conrad zur Loye 《Journal of chemical crystallography》2007,37(11):749-754
Abstract Three new isostructural coordination complexes, M(pca)3, where M = Co (1), Cr (2), or Rh (3) and 2-pyrazine-carboxylate (pca), have been synthesized solvothermally and characterized
by single crystal X-ray diffraction and powder X-ray diffraction. In structures 1-3, the pca ligand chelates to the metal
centers in a tris-chelating arrangement through proximal nitrogen and oxygen donor atoms. Structures 1-3 are monoclinic and
crystallize in the space group C2/C. In structure 1, a = 28.066(13) ?, b = 8.036(4) ?, c = 13.577(6) ?, and β = 90.2(10)°.
In structure 2 a = 28.318(3) ?, b = 8.089(4) ?, c = 13.792(12) ?, and β = 90.256(2)°. In structure 3, a = 28.679(4) ?, b = 8.051(13) ?,
c=13.847(2) ?, and β = 90.585(2)°.
Graphical Abstract Three new isostructural coordination complexes, M(pca)3, where M = Co, Cr, or Rh and 2-pyrazine-carboxylate (pca), have been synthesized solvothermally and characterized by single
crystal X-ray diffraction and powder X-ray diffraction.
相似文献
17.
Abstract The crystal structures of (2-oxo-2H-quinaxalin-1-yl)-acetic acid and its cobalt and nickel complexes are determined. The (2-oxo-2H-quinaxalin-1-yl)-acetic
acid (1) crystallizes in orthorhombic, Pbca, a = 12.8571(11) ?, b = 9.4267(8) ?, c = 15.0095(13) ?, the cobalt complex of (2-oxo-2H-quinaxalin-1-yl)-acetic acid (2) crystallizes as dihydrate in triclinic, P-1 space group with a = 4.81150(10) ?, b = 11.8631(2) ?, c = 12.4867(3) ?, α = 71.7800(10)°, β = 79.2490(10)°, γ = 84.9020(10)° whereas the nickel complex of (2-oxo-2H-quinaxalin-1-yl)-acetic
acid (3) crystallizes in monoclinic, P21/c space group with a = 14.9210(5) ?, b = 4.81730(10) ?, c = 15.7672(5) ?. and β = 99.823(2)°. The crystal structure of the ligand and the complexes are compared with structures of
(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid and its cobalt and nickel complexes.
Index Abstract The crystal structures of (2-oxo-2H-quinaxalin-1-yl)-acetic acid and its nickel and cobalt complexes are compared with (1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic
acid and its corresponding complexes with nickel(II) and cobalt(II).
相似文献
18.
Luke R. Odell Adam McCluskey Timothy W. Failes Edward R. T. Tiekink 《Journal of chemical crystallography》2007,37(12):817-824
Abstract Crystal structures for the isomeric compounds benzyl-(2-chloro-6-methylpyrimidin-4-yl)amine (1), as its hemi-hydrate, and benzyl-(4-chloro-6-methylpyrimidin-2-yl)amine (2) have been determined. Conformational differences lead to multiple molecules, i.e. two and three, in their respective structures.
Layers feature in each of the crystal structures and are stabilized by substantial hydrogen-bonding interactions. Compound
(1) crystallizes as a hemi-hydrate in the triclinic space group P-1 with a = 8.667(5) ?, b = 11.421(7) ?, c = 12.954(8) ?, α = 78.330(10)°, β = 84.553(10)°, γ = 75.510(9)°, and Z = 4. Compound (2) crystallizes in the monoclinic space group P21/c with a = 10.740(3) ?, b = 21.487(6) ?, c = 14.914(4) ?, β = 95.014(5)°, and Z = 12.
Index Abstract Substantial hydrogen-bonding interactions leading to layer structures feature in each of the crystal structures of the isomeric
title compounds.
Electronic supplementary material The online version of this article (doi: ) contains supplementary material, which is available to authorized users. 相似文献
19.
Santiago Cabaleiro Rafael Calvo Jesús Castro J. Arturo García-Vázquez Lia M. B. Napolitano Otaciro R. Nascimento Paulo Pérez-Lourido Jaime Romero Antonio Sousa 《Journal of chemical crystallography》2008,38(1):71-75
Abstract The coordination chemistry of the ligand N-thiazol-2-yl-toluenesulfonamidate towards the copper(II) ion has been investigated using an electrochemical synthesis method.
The X-ray structure of this complex was elucidated and is discussed. The compound crystallised in the monoclinic crystal system,
P21/c space group with a = 17.3888(9), b = 16.3003(9), c = 18.3679(9) ? and β = 114.3640(10)°. Four bidentate sulfathiazolato anions bridge two metal centers in a paddle-wheel fashion,
with the nitrogen atoms as donors to give a dimeric species with a Cu···Cu distance of 2.7859(5) ?.
Graphical Abstract The coordination chemistry of the ligand N-thiazol-2-yl-toluenesulfonamidate towards the copper(II) ion has been investigated using an electrochemical synthesis method.
The X-ray structure of the product has been elucidated and is discussed. Sulfathiazolato anions act as bridging ligands to
give a dimeric species with a Cu···Cu distance of 2.7859(5) ?.
相似文献
20.
Abstract The crystal structure of title compound has been determined. The compound crystallizes in the triclinic system with space
group P-1, lattice parameters; a = 9.2938 (5) ?, b = 11.9992 (7) ?, c = 25.5918 (13) ?, α = 91.343 (2)°, β = 95.8360 (10)°,
γ = 101.005 (2)°, V = 2784.3 (3) ?3, Z = 4, X-Ray analysis reveals that the molecular backbone consists of tricyclic system with the central seven-membered ring
in twisted chair-like conformation.
Graphical abstract The crystal structure of 1,5-bis(4-methoxyphenyl)-3a-(2-phenyl-2H-1,2,3-triazol-4-yl)-4,5-dihydro-3aH-benzo[b][1,2,4]oxadiazolo[4,5-d][1,4]thiazepine
was first determined by single-crystal X-ray diffraction which reveals that the molecular backbone consists of a tricyclic
system with the central seven-membered ring in twisted chair-like conformation
. 相似文献