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1.
Abstract
Two phosphate salts (2-aminopyrimidine): (phosphoric acid): H2O [HL1+ (H2PO4) − ]·H2O (1), and (4-phenylthiazol-2-amine): (phosphoric acid) [HL2+·(H2PO4)−] (2) based on 2-aminoheterocyclic compounds, 2-aminopyrimidine (L1), and 4-phenylthiazol-2-amine (L2) were prepared and structurally characterized by X-ray crystallography. Compound 1 crystallizes in the triclinic, space group P-1, with a = 6.2201(7) Å, b = 8.6139(9) Å, c = 9.4800(10) Å, α = 109.685(2)°, β = 106.3340(10)°, γ = 95.4450(10)°, V = 448.72(8) Å3, Z = 2. For 1, the cations were linked to each other via intermolecular C–H···N hydrogen bonds to form a 1-D chain structure running along the a-axis direction. The anions and the water molecules were connected alternatively along the a-axis direction through O–H···O hydrogen bonds to form a 1-D chain also. The cationic chains and the anionic chains were alternatively connected along the c-axis direction through N–H···O and C–H···O hydrogen bonds to form a 2D corrugated sheet. Adjacent sheets were combined together through π–π interaction to form double sheet. These double sheets were further joined together by O–H···O and N–H···O hydrogen bonds to produce a 3D network structure. Compound 2 crystallizes in the Orthorhombic, space group Pbca, with a = 10.1929(10) Å, b = 8.4406(9) Å, c = 27.589(2) Å, α = 90°, β = 90°, γ = 90°, V = 2373.6(4) Å3, Z = 8. In 2, the phosphates formed 1D chain along the b-axis through two P–O–H···O = P hydrogen bonds. The cations formed 1D zigzag chain along the b-axis direction under the CH–π interaction. The anionic chains were intercalated between two adjacent cationic chains through N–H···O, O–H···O, C–H···O, and O–S contacts. Such stacking repeated along the c-axis direction to form a 3D network structure. 相似文献2.
Xiao-liu Li Xiao-li Zhen Jian-rong Han Shouxin Liu 《Journal of chemical crystallography》2009,39(12):870-873
Abstract
As precursors of α-amino acids, methyl 2-hydroxyimino-3-phenyl-propionate (F.W. 193.20) was synthesized, characterized by 1H NMR, IR, element analysis and confirmed by X-ray crystal structure analysis. This compound crystallizes in monoclinic class under the space group P21/c with cell parameters, a = 8.6435(17) Å, b = 5.4957(11) Å, c = 21.146(4) Å; β = 97.12(3)°, and Z = 4. The structure exhibits inter-molecular hydrogen bonds of the type O–H···N, O–H···O, C–H···O. 相似文献3.
Gerzon E. Delgado Luis E. Seijas Asiloé J. Mora Teresa González Alexander Briceño 《Journal of chemical crystallography》2012,42(4):388-393
Abstract
The title compound, N-carbamoyl-dl-proline, C6H10N2O3, crystallizes in the triclinic P-1 space group with unit cell parameters a = 7.610 (4) Å, b = 9.259 (5) Å, c = 11.749 (7) Å, α = 110.294 (11)°, β = 101.304 (13)°, γ = 91.391 (16)°, with two crystallographically independent molecules in the asymmetric unit. The ureido and carboxyl groups are equatorial and axial to the pyrrolidine rings, respectively. The pyrrolidine rings adopt envelope and twisted conformations in the residue A and B, respectively. The molecules are joined by N–H···O and O–H···O hydrogen bonds into cyclic structures with graph set R 22(8), forming infinite chains parallel to the cb plane with graph set C 22(14), that are further connected via N–H···O hydrogen bonds into a three-dimensional network. 相似文献4.
Krištof Kranjc Amadej Juranovič Marijan Kočevar Franc Perdih 《Journal of chemical crystallography》2012,42(5):443-449
Abstract
The compounds methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate (1), C15H13NO5, and N-[5-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide (2), C21H19NO5, crystallize as a centrosymmetric hydrogen-bonded dimer facilitated by N–H···O interactions involving the amide and carbonyl moiety of the lactone group of adjacent molecules. Supramolecular aggregation in 1 is controlled by a combination of π–π interactions [centroid–centroid distance = 4.0745(11) ?] and weak C–H···O hydrogen bonding between the phenyl ring of the benzoylamino group and the carbonyl atom of the methoxycarbonyl group and in 2 by a combination of π–π interactions [centroid–centroid distance = 4.0699(8) and 4.1556(10) ?], weak C–H···O interactions between the methoxy substituents of the adjacent dimethoxyphenyl group and weak C–H··· π interactions. 相似文献5.
Abstract
A new acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2 has been synthesized and characterized by elemental analysis, 1H, 13C and 31P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å3, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO2–C6H4–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network. 相似文献6.
Abstract A new ion-pair complex, bis(1-benzyltriphenylphosphinium) bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II), [BzTPP]2[Ni(tdas)2](1), has been prepared and characterized by elemental analyses, UV, IR, MS spectrum, molar conductivity and single crystal X-ray
diffraction. The title complex crystallizes in the triclinic space group P-1, a = 9.098(1) Å, b = 9.666(1) Å, c = 29.573(3) Å, α = 83.81(1)°, β = 81.97(1)°, γ = 78.83(1)°, V = 2,517.5(4) Å3, Z = 2. The unit cell contains two [BzTPP]+ and two halves of [Ni(tdas)2]2− anions in which the anion exhibits a quasi-planar structure. The [BzTPP]+ cation adopts a conformation where four phenyl rings are twisted to the C–C–P reference plane. The weak cation–cation C–H···π,
π···π interactions and anion–cation C–H···N hydrogen bonds between the anion and cation play an important role in the stacking
and stabilizing of the title complex.
Graphical Abstract The title new ion-pair complex, bis(1-benzyltriphenylphosphinium) bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II), [BzTPP]2[Ni(tdas)2](1), contains two [BzTPP]+ and two halves of [Ni(tdas)2]2− anions in which the weak cation–cation C–H···π, π···π interactions and anion−cation C–H···N hydrogen bonds between the anion
and cation play an important role in the stacking and stabilizing of the title complex.
相似文献
7.
R. Alan Howie Marcus V. N. de Souza Camilo H. da Silva Lima James L. Wardell Solange M. S. V. Wardell 《Journal of chemical crystallography》2012,42(4):394-400
Abstract
The molecule of (E)-3-(3-MeOC6H4CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O2NC6H4CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) ?, respectively, and are in the region found for related compounds. There are no strong intermolecular hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna21, with a = 25.061 (2) ?, b = 3.6997 (2) ?, c = 14.2623 (12) ? and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) ?, b = 10.8440 (6) ?, c = 11.4965 (6) ?, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2. 相似文献8.
Chang-Ge Zheng Qian-Li Qian Yan-Fu Liu Chun-Lei Ma Jian-Quan Hong Song Li Xiu-Ying Chen 《Journal of chemical crystallography》2010,40(1):19-24
Abstract
A novel 3,4,7,8-tetrachloro-1,10-phenanthroline (Cl4phen) Zn(II) complex has been synthesized. The complex, [Zn(Cl4phen)2(H2O)2](NO3)2·CH3CH2OH (1), has been identified and characterized by single crystal X-ray diffraction, elemental analysis, FT-IR, thermogravimetric analysis and photoluminescence studies. Single crystal X-ray diffraction analysis reveals that complex (1) belongs to the monoclinic system, space group P2(1)/c, a = 10.061(2) Å, b = 18.924(4) Å, c = 18.189(4) Å, β = 100.94(3)°, and Z = 4. Complex (1) consists of cationic species [Zn(Cl4phen)2(H2O)2]2+, NO3 − and CH3CH2OH. The zinc atom displays a distorted cis-N4O2 octahedral geometry. Via extended Zn–O–H···O–N–O···H–O–Zn bridge, every mononuclear unit is linked with other ones to form one-dimensional (1D) infinite chain of hydrogen bond system. Three-dimensional (3D) polymeric network arrangement was built via weak C–H···O and π-stacking interactions between Cl4phen moieties. A solvent-dependency effect of complex (1) was observed in spectroscopic properties. 相似文献9.
Ambika Sambyal R. K. Bamezai T. K. Razdan Vivek K. Gupta 《Journal of chemical crystallography》2011,41(6):868-873
Abstract
The title compound, (2S,6R), Ethyl 1,2,6-triphenyl-4-(phenylamino)-1,2,5,6-tetrahydropyridine-3-carboxylate (C32H30N2O2), was synthesised by the reaction of benzaldehyde, aniline and ethylacetoacetate, in the presence of l (−) proline–Fe(III) complex, formed in situ, at room temperature. The compound was characterized by spectral methods and X-ray diffraction studies. The compound crystallizes in the triclinic space group P − 1 with the following unit-cell parameters: a = 9.651(4), b = 10.909(5), c = 13.737(7) ?, α = 106.597(7), β = 108.664(8), γ = 99.779(6)°, Z = 2. The crystal structure was solved by direct methods using single-crystal X-ray diffraction data collected at 100 K and refined by full-matrix least-squares procedures to a final R-value of 0.0633 for 3415 observed reflections. The 1,2,5,6-tetrahydropyridine ring exhibits a flat boat conformation. The structure has intra- and intermolecular hydrogen bonds of the type N–H···O, C–H···O and C–H···π, which help to stabilize the crystal structure. 相似文献10.
Abstract
Synthesis of 2- (2, 4-dimethyl pyrrolyl) benzothiazole by chemical means and molecular structure by X-ray crystallographic techniques is reported. The compound crystallizes in the orthorhombic crystal system with space group Pbca and unit cell parameters: a = 12.161(9), b = 0.787(1), c = 16.792(2) Ǻ, V = 2202.8(4) Ǻ3 and Z = 8. The final reliability index is 0.073 for 7,959 observed reflections. The benzothiazole and pyrrole rings exist in planar conformations. The dihedral angle between the least-squares planes of both these moieties is 13.31°. There exists an isolated C4–H4···N1 intermolecular interaction, besides two C–H···S and C–H···N intermolecular interactions. The presence of C–H···S and C–H···N intramolecular interactions make the present molecule look like a virtual two-six-membered and three-five-membered ring structure. 相似文献11.
Jin-Xiu Wang Xiao-Zeng Li Li-Na Zhu Ji-Yao Wang Hao Qu 《Journal of chemical crystallography》2010,40(9):726-730
Abstract
A new complex [Fe(N-isonicotinamidosalicylaldimine)Cl2] has been synthesized by template reaction at room temperature and structurally characterized by X-ray single-crystal analysis. The complex crystallizes in triclinic crystal system, Pī space group, a = 7.273(6) ?, b = 10.015(8) ?, c = 10.479(8) ?, α = 71.067(10)°, β = 89.964(11)°, γ = 75.528(10)°, V = 696.4(9) ?3 and Z = 2. The coordination geometry around the Fe(III) ion is a distorted trigonal bipyramid with a O2N1Cl2 donor set. In the crystal structure, N–H···Cl, C–H···O and C–H···Cl hydrogen bonds and π···π stacking interactions involving aromatic and unclosed π-systems link the molecules to form supramolecular double layers. 相似文献12.
Núbia Boechat M?nica M. Bastos Lindalva C. Maciel Warner B. Kover Solange M. S. V. Wardell James L. Wardell 《Journal of chemical crystallography》2011,41(6):874-879
Abstract
The compounds, N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-chlorophenyl}acetamide (1: X = Cl) and N-{2([(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-bromo-phenyl}acetamide (1: X = Br), are isostructural. The molecules are near ‘‘V’’ shaped with the angles between the two aromatic planes ca. 84° in each case. The various intermolecular interactions, namely N–H···O, N–H···N, N–H···F, and C–H···N hydrogen bonds and C–H···π, C–Cl···π and C–O···π interactions, generate 3-D arrays. Compound (1: X = Cl) crystallizes in the monoclinic space group P21/c with a = 16.9032(7) ?, 10.2193(4) ?, c = 7.5227(4) ?, β = 100.179(3)° and Z = 4. Compound (1: X = Br) crystallizes in the monoclinic space group P21/c with a = 17.2119(4) ?, 10.2167(2) ?, c = 7.5677(2) ?, β = 100.326(2)° and Z = 4. 相似文献13.
Abstract
The reaction of PdCl2 with a bulky acridine-based ligand afforded a novel PdII complex [Pd2(L)Cl4(CH3CN)](CH3CN)0.5 (1) (L = 9-[3-(2-pyridyl)pyrazol-1-yl]-acridine) exhibiting intra- and intermolecular C–H···Pd H-bonding interactions, which was characterized by elemental analysis, IR, and single-crystal X-ray diffraction analysis (triclinic system, space group P-1, with a = 8.774(6), b = 12.742(9), c = 14.149(10) ?, α = 67.573(11), β = 72.601(11), γ = 83.674(12)°, V = 1395.4(17) ?3, and Z = 2). Complex 1 has an asymmetrical dinuclear structure, which are further assembled into a one-dimensional (1D), and then two-dimensional (2D) network via intra- and/or inter-molecular C–H···Pd and C–H···Cl H-bonding interactions from different crystallographic directions. This work offers a new example in which the N donor of the acridine ring coordinates to a metal ion in a supramolecular coordination system. 相似文献14.
Wen-Xiang Chai Li Song Kang-Ying Shu Hong-Sheng Shi Lai-Shun Qin 《Journal of chemical crystallography》2010,40(5):448-452
Abstract
The reaction of isonicotinic acid (IN), sodium hydroxide, 1,10-phenanthroline (phen) and neodymium nitrate leads to the formation of a novel complex [Nd(phen)(IN)2(NO3)(H2O)2]2 1, which has been characterized by single crystal X-ray diffraction analysis: monoclinic, space group C2/c, with a = 24.93(2) Å, b = 9.452(3) Å, c = 21.406(5) Å, β = 97.87(2)°, and Z = 4. Complex 1 consists of a centrosymmetric dinclear molecule, and neodymium atoms are bridged by two carboxyl groups of two IN ligands. The dinuclear clusters of 1 are connected each other into a three-dimensional (3D) supramolecular framework, which is stabilized by O–H···O, O–H···N hydrogen bonds as well as π–π stacking interactions. Its electronic absorption and luminescence properties have also been investigated. 相似文献15.
A. V. Aparna Ch. Sarala Devi A. Padmaja B. Sireesha P. Raghavaiah 《Journal of chemical crystallography》2011,41(1):53-58
Abstract
Thiosemicarbazides and their derivatives are well known for their use in biological activity and many applications in pharmaceutical and industrial fields. The cyclization of 1-benzoyl-4-(2-nitrophenyl)-3-thiosemicarbazide (BNPTSC) in dimethylformamide (DMF) medium furnished N-(2-nitrophenyl)-5-phenyl-1,3,4-oxadiazole-2-amine (NPPOA). The chemical structure of the above substituted 1,3,4-oxadiazole has been assigned by IR, mass and X-ray diffraction studies. The XRD studies reveal the presence of four types of hydrogen bonds (N–H···O, N–H···N, C–H···O, C–H···N) in the crystal packing. The crystal system was found to be orthorhombic with a space group Pca2(1) and the unit cell dimensions are: a = 26.873(3) ?, b = 6.0827(7) ?, c = 7.8502(10) ?, α = 90°, β = 90°, γ = 90° and Z = 4. 相似文献16.
Synthesis,Characterization and Crystal Structure Determination of a Hepta-coordinated Cadmium(II) Complex with Thiocyanato-bridges 总被引:1,自引:0,他引:1
Dongbin Dang Jide Sun Yan Bai Hui Gao Weili Shang 《Journal of chemical crystallography》2009,39(9):683-687
Abstract A new cadmium(II) complex [(C28H24N6)Cd(SCN)2]2(CH3OH)2 (1) has been synthesized and characterized by IR, UV spectra, TG-DTA technique and single crystal X-ray diffraction analysis.
The crystallographic data for compound 1: triclinic P1ˉ, a = 9.630(2) Å, b = 11.123(3) Å, c = 15.396(4) Å, α = 106.93(1)°, β = 91.60(1)°, γ = 99.99(1)°, V = 1,548.5(6) Å3, Z = 1, Dc = 1.512 mg/m3, F(000) = 716, R
1 = 0.0332, wR
2 = 0.0907. The molecule contains a symmetrical dinuclear unit in which two Cd(II) ions are double bridged by two di-μ-1,3-SCN− anoins with a cadmium–cadmium separation of 6.48 Å. Each Cd(II) ion is seven-coordinated with six nitrogen atoms and a sulfur
atom to form a monocapped trigonal prism coordination geometry. In addition, the molecule is further connected by multiform
intermolecular C–H···π, π···π interactions and hydrogen bonds to form a three-dimensional supramolecular structure.
Graphical Abstract A hepta-coordinated Cd(II) complex which exhibits a distorted a monocapped trigonal prism coordination geometry has been achieved
by using bisbidentate Schiff-base ligand and thiocyanate anion.
相似文献
17.
Jerry P. Jasinski Ray J. Butcher M. T. Swamy B. Narayana B. K. Sarojini H. S. Yathirajan 《Journal of chemical crystallography》2010,40(1):25-28
Abstract
The title compound, C9H10O2S, (I), crystallizes in the triclinic space group, P − 1, with unit cell parameters a = 6.2249(3), b = 7.3733(5), c = 19.5708(12), Å, α = 86.746(5)°, β = 88.682(5)°, γ = 86.988(5)°, Z = 4. The molecule consists of a methyl sulfanyl group bonded to benzyl acetic acid at the 4 position crystallizing with two molecules in the asymmetric unit. The carboxylic acid group from the acetic acid moiety in these two molecules forms a classic O–H···O hydrogen bonded dimer with O···O distances of 2.673(2) and 2.646(2) Å, in a R22 (8) graph-set motif which link the molecules into pairs around inversion centers in the unit cell. The dihedral angles between the mean planes of the R22 (8) graph-set motif with the mean planes of the two nearby benzyl groups within the same dimer in the unit cell are 64.1(6)° and 71.3(4)°, respectively. Within the same dimer the dihedral angle between the two benzyl groups is 45.2(1)°. The structure is supported by a weak intermolecular C–H···Cg π-ring interaction and gives support to molecular packing stability in the unit cell. Comparison to a MOPAC AM1 computational calculation provides support to these observations. 相似文献18.
Octavio A. C. Antunes Jairo Bordinhão Nakédia M. F. Carvalho James L. Wardell Pedro A. Arroyo Márcio E. Berezuk Lucio Cardozo-Filho Edward R. T. Tiekink 《Journal of chemical crystallography》2007,37(4):291-298
Two structures of the closely related piperazinium salts, [1,4-bis-(2-methoxy-2-carbonylethyl)piperazinium (2+)] chloride
(1) and [1,4-bis-(2-amidoethyl)piperazinium (2+)] perchlorate (2) reveal the persistence of a layer structure, interspersed with anions, held in place by N–H···Cl, C–H···O and C–H···Cl interactions
in the case of 1, and N–H···O and C–H···O interactions in the case of 2. Compound 1 crystallizes in the triclinic space group P-1 with a=6.7667(6) ?, b = 6.9467(6) ?, c=9.3880(18) ?, α=105.845(9)°, β=99.896(16)°, γ=103.600(9)°, and Z=1. Compound 2 crystallizes in the monoclinic space group P21/c with a = 9.0930(8) ?, b=10.0525(11) ? c=10.2104(13) ?, β=114.279(9)°, and Z=2. 相似文献
19.
Miguel Guerrero Josefina Pons Mercè Font-Bardia Teresa Calvet Josep Ros 《Journal of chemical crystallography》2011,41(5):721-726
Abstract
The crystal structure of the title compound C22H30N4O2·H2O (L), has been determined using X-ray diffraction at 293 K. The crystal of 1,2-bis[4-(3,5-dimethyl-1H-pyrazol-1-yl)-2-oxobutyl]benzene is in triclinic crystal system with space group P(−1) (Z = 2), lattice parameters a = 8.225(6) ?, b = 10.967(6) ?, c = 12.903(6) ?, V = 1119.1(11) ?3. Analyses of single crystals of L, crystallized from dichloromethane/diethyl ether (1:1), revealed that the molecules are arranged in couples, which adopt a pseudo chair conformation, by means of intermolecular O–H···N hydrogen bonding interactions. Moreover, the extended structure revealed a 1D chain caused by several C–H···N intermolecular interactions. 相似文献20.
Abstract The title compound 2-(2,3,4-trimethoxy-6-methylbenzylideneamino)phenol (C17H19NO4, M
r = 301.33) was synthesised and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal
belongs to monoclinic, space group P21/c, with a = 10.4458(14), b = 8.3870(10), c = 17.780(2) ?, β = 91.102(2)°, V = 1557.4(3) ?3, Z = 4, D
c = 1.285 g/cm3, λ = 0.71073 ?, μ(Mo Kα) = 0.092 mm−1, F(000) = 640. The final refinement gave R = 0.0452, wR(F
2) = 0.1065 for 2,743 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the molecule adopts an E configuration at the C=N functional bond. The dihedral angle between the two phenyl rings is 38.3(3)°. The crystal structure
is stabilized by C–H···O, O–H···O and O–H···N hydrogen bonds and π–π stacking interactions.
Graphical Abstract The title compound 2-(2,3,4-trimethoxy-6-methylbenzylideneamino)phenol (C17H19NO4, M
r = 301.33) was synthesised and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal
belongs to monoclinic, space group P21/c, with a = 10.4458(14), b = 8.387(1), c = 17.780(2) ?, β = 91.102(2)°, V = 1557.4(3) ?3, Z = 4, D
c = 1.285 g/cm3, λ = 0.71073 ?, μ(Mo Kα) = 0.092 mm−1, F(000) = 640. The final refinement gave R = 0.0452, wR(F
2) = 0.1065 for 2,743 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the molecule adopts an E configuration at the C=N functional bond. The dihedral angle between the two phenyl rings is 38.3(3)°. The crystal structure
is stabilized by C–H···O and O–H···O hydrogen bonds and π–π stacking interactions.
相似文献