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1.
The title compound [2-hydroxy-5-(4-hydroxy-3-phenyliminomethyl-benzyl)-benzylidene]-phenyl-amine (C27H22N2O2, Mr = 406.47) was synthesized by 5,5′-methylene-bissalicylal- dehyde with aminobenezene, and its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group C2/c with a = 4.4026(6), b = 1.501(13), c = 0.95818(12) nm, β = 90.868(2)°, V= 4.2813(9) nm^3, Z= 8, Dc= 1.292 g/cm^3,μ = 0.010, F(000) = 1744, R = 0.0576 and wR = 0.1450 for 3766 observed reflections with I 〉 2σ(I). X-ray analysis reveals that the molecule has a pair of intramolecular OH…N hydrogen bonds.  相似文献   

2.
The title molecule, 3-(4-(dimethylamino)benzylidene)-l,5-dioxaspiro[5.5] unde- cane-2,4-dione (I), was synthesized and characterized by elemental analysis, IR, UV-vis spectra and X-ray diffraction analysis. The compound belongs to the triclinic system, space group Pi with a = 6.3640(6), b = 7.7404(8), c = 16.2890(18) A, α = 86.860(2), β = 85.837(2), γ = 79.6720(10)°, V = 786.60(14) A3, D, = 1.331 g/cm3, and F(000) = 336. Geometrical structure of the title compound was optimized by density functional theory (DFT) using B3LYP method with 6-31G** as the basis set. The vibrational frequencies were calculated by the DFT method and the results are consistent with the observed frequencies. The electronic absorption spectra were studied with the time- dependent density functional theory (TD-DFT), showing the calculation results in good agreement with the corresponding experimental data.  相似文献   

3.
The title compounds, C16H16O5 (I) and C16H16O5·H2O (II), were structurally characterized by single-crystal X-ray diffraction. Compound I crystallizes in monoclinic space group P21/c with a = 10.5574(10), b = 8.3576(9), c = 16.5528(16) , β = 91.762(3)°, Z = 4, R = 0.0524 and wR = 0.1084. The molecules are jointed into a chain by intermolecular O-H···O and C-H···O hydrogen bonds, which form layers parallel to (001). The chains run along the [110] and [110] directions alternatively layer by layer, and are assembled into a network by intermolecular O-H···O (carboxyl) hydrogen bonds. On the other hand, the hydrate complex (II) crystallizes in the triclinic space group P1 with a = 5.1451(2), b = 10.4583(4), c = 14.8267(5) , α = 70.900(2), β = 82.478(2), γ = 81.359(2)°, Z = 2, R = 0.0393 and wR = 0.0983. The molecules are linked into infinite two-dimensional ribbons by O-H···O (carbonyl) and solvent-bridged O-H···O hydrogen bonds.  相似文献   

4.
The title compound, 4-amino-3-(p-chlorophenyl)-5-(p-methoxybenzyl)-4H-1,2,4- triazole I , C16H15ClN4O), has been determined using X-ray diffraction techniques and the molecular structure has also been optimized at the B3LYP/6-31 G(d, p) level using density functional theory (DFT). The triazole ring exhibits dihedral angles of 41.61(15)o and 80.73(11)o with the phenyl rings. The molecules are linked principally by N–H…N hydrogen bonds involving the amino NH2 group and a triazole N atom, forming C(5) chains which are further linked to give a two-dimensional network of molecules. The N–H…N hydrogen bonding is supported by C–H…N hydrogen bond and C–H…π interaction. Intermolecular N–H…N and C–H…N hydrogen bonds produce R22(9), R44(10) and R44(20) rings.  相似文献   

5.
蒙柳  石德清 《结构化学》2009,28(3):307-310
The crystal structure of the title compound (C18H18N4O, Mr = 306.36) has been determined by single-crystal X-ray diffraction. The crystal is of triclinic, space group P1 with α = 4.783(0), b = 13.577(1), c = 13.830(1) A, α = 63.581(2), β = 88.326(2), γ = 86.161(2)°, V= 802.5(1) A3, Z= 2, Dc = 1.268 g/cm^3, F(000) = 324, μ(MoKa) = 0.082 mm^-1, the final R = 0.0497 and wR = 0.1199 for 3094 observed reflections (I 〉 2σ(I)). The dihedral angles between the phenyl (C(1)-C(4)-(6)) and triazole, the phenyl (C(13)-C(15)-C(18)) and triazole, and the two phenyl rings are 7.9(1), 69.9(1) and 67.8(1)°, respectively. Strong C-H…π interaction joins molecules into a chain along the c axis and contributes to the stability of the structure. Preliminary bioassay results show that the title compound possesses excellent and selective fungicidal activity against Colletotrichum gossypii but displays moderate to weak insecticidal activity against aphides.  相似文献   

6.
The crystal structure of the title compound(C17H12ClFO5,Mr=350.72) was determined by single-crystal X-ray diffraction.The crystal belongs to monoclinic,space group P21/c,with a=7.693(1),b=15.767(1),c=12.986(1),β=97.23(1)°,V=1562.6(2)3,Z=4,Dc= 1.491 g/cm3,λ(MoKα)=0.71073,F(000)=720,μ(MoKα)=0.280 mm-1,R=0.0563 and wR=0.1674.A total of 3592 unique reflections were collected,of which 2462 with Ⅰ2σ(Ⅰ) were observed.Five-membered lactone rings and hydroxyl-substituted phenyl rings are approximately coplanar with their dihedral angle of 4.1°.The dihedral angle between two different phenyl rings is 71.3°.To our interest,intramolecular O(1)-H(1)···O(4) hydrogen bonds could be found in each molecule.Intramolecular hydrogen bonds and intermolecular van der Waals force contribute to the stability of the structure.  相似文献   

7.
<正>N-[4-(2-Methoxyphenoxy)]phenyl acetanilide has been synthesized and its structure was determined by X-ray diffraction analysis with a=0.6152(4),b=1.1728(4),c=1.2367(4)nm,α=91.34(3),β=93.22(4),γ=102.61(3)°,V=0.8688(7)nm~3 and D_c=1.274 Mg/m~3.Theoretical investigations on the title compound were carried out by full optimization on its structural unit at the B3LYP/6-31G** level.And ultimately,the infrared,Raman spectra,electronic absorption spectra, and the relationships between temperature and thermodynamic functions(H_m,S_m,C_(pm))were obtained.  相似文献   

8.
The title compound(zifaxaban 2, C20H16ClN3O4 S, Mr = 429.87) was synthesized and its crystal structure was determined by single-crystal X-ray diffraction. Zifaxaban crystallizes in monoclinic, space group P21 with a = 5.7900(12), b = 13.086(3), c = 12.889(3) A, β = 100.86(3)°, V = 959.1(3) A3, Z = 2, Dc = 1.489 g/cm3, F(000) = 444, μ = 0.342 mm-1, the final R = 0.0320 and wR = 0.0640 for 2717 observed reflections(I 2σ(I)). The absolute configuration of the stereogenic center in the title compound was confirmed to be S by single-crystal X-ray diffraction. Four existing intermolecular hydrogen bonds help to stabilize the lattice and the molecule in the lattice to adopt an L-shape conformation. Zifaxaban was slightly more active than rivaroxaban 1 in in vitro assay against human FXa and therefore is promising as a drug candidate.  相似文献   

9.
孙海燕 《结构化学》2014,33(10):1467-1471
The novel crystal of the title compound 2-(((5-(((5,7-dimethyl-[1,2,4]triazolo-[1, 5-a]-pyrimidin-2-yl)thio)methyl)-4-phenyl-4H-1,2,4-triazol-3-yl)thio)methyl)-4H-chromen-4-one methanol solvate(C27H25N7O3S2, Mr = 559.66) has been prepared and its structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monocline system, space group P21/c with a = 11.9879(9), b = 14.0743(10), c = 15.9706(11), β = 98.509(2)°, V = 2664.9(3)3, Z = 4, Dc = 1.395 g/cm3, F(000) = 1168, μ = 0.116 mm-1, MoKa radiation(λ = 0.71073), R = 0.0652, and wR = 0.1425 for 5220 observed reflections with I 2σ(I). X-ray diffraction analyses reveal that the molecule adopts a C-shape. The planes of the benzopyrone and triazolopyrimidine were nearly parallel to each other, with a dihedral angle of 1.21(3)°. Intramolecular and intermolecular hydrogen bonds together with π-π interations are found to exist in the structure. The results of MTT assay indicate that the title compound displays excellent antiproliferative activity against two human cancer cell lines.  相似文献   

10.
The title compound,ethyl 2-(2-amino-3-ethoxycarbonyl-4H-benzo[f]chromene-4-yl) cyanoacetate 4,has been synthesized and its crystal structure was characterized by X-ray single-crystal diffraction.The crystal belongs to monoclinic,space group P21/n with a=12.9408(18),b=11.1870(13),c=13.8975(19),β=109.261(2)°,Z=4,C21H20N2O5,Mr=380.39,V=1899.3(4)3,Dc=1.330 g/cm3,μ=0.096 mm-1,F(000)=800,S=1.027,R=0.0535 and wR=0.1012 for 1365 observed reflections(I 2σ(I)).X-ray analysis reveals N-H…π interactions,π…π interactions and hydrogen bonds in the title molecule.  相似文献   

11.
2-Propylamino-5-[4-(2-hydroxy-3,5-dichlorobenzylideneamino) phenyl]-1,3,4-thiadiazole, formulated as C18H16Cl2N4OS (I), was synthesized. The crystal and molecular structure of (I) have been determined by 1H-NMR, IR, and X-ray single crystal diffraction. The compound (I) crystallizes in the monoclinic, space group P2(1)/c with unit cell parameters a = 9.0576(2) Å, b = 24.3382(8) Å, c = 9.0585(2) Å, M r = 407.31, V = 1851.13(9) Å3, Z = 4, R 1 = 0.036, and wR 2 = 0.096. Molecular geometry from X-ray experiment of (I) in the ground state has been compared using the density functional method (B3LYP) with 6-31G(d) basis set. To determine conformational flexibility, molecular energy profile of (I) was obtained by semi-empirical (PM3) calculations with respect to selected degree of torsional freedom, which was varied from ?180° to +180° in steps of 10°. The results are indicative that the Schiff base, which contains a thiadiazole ring, prefers to be in E-configuration. In addition, molecular electrostatic potential, frontier molecular orbitals, and natural bond orbitals analysis were performed by the B3LYP/6-31G(d) method.  相似文献   

12.
The title compound, 1-(naphthalene-2-yl)-2-(1H-pyrazol-1-yl)ethanone O-butyl oxime, I, was synthesized. The crystal and molecular structures of I were determined by IR, 1H-NMR, mass spectrum, elemental analysis and X-ray single crystal diffraction. Molecular geometry from X-ray experiment of I in the ground state was compared using the Density Functional Theory (DFT) with B3LYP/6-311G(d,p) basis set. In addition, DFT calculation, molecular electrostatic potentials (MEP) and frontier molecular orbitals of I were performed at the B3LYP/6-311G(d,p) level of the theory.  相似文献   

13.
The title mononuclear cobalt(Ⅱ) complex [Co(DENP)2(MeOH)2]·2NO3 (DENP =2-[2-(diethylamino)ethyliminomethyl]-4-nitrophenolate) was prepared and characterized by elemental analysis, IR and single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pī with a = 8.297(1), b = 11.075(2), c = 11.134(2) (A), α = 69.69(1),β = 70.97(2), γ =84.02(2)°, Z = 1, V = 907.0(4) (A)3, Dc = 1.424 g/cm3, Mr = 777.66, λ(MoKα) = 0.71073 (A), μ = 0.548mm-1, F(000) = 409, R = 0.0628 and wR = 0.1734. The complex consists of a [Co(DENP)2-(MeOH)2]2+ cation and two disordered nitrate anions. The Co atom, lying at the inversion centre, is six-coordinated by two DENP ligands and two MeOH molecules in an octahedral geometry. The molecules in the crystal are linked through intermolecular O-H…O, O-H…N and N-H…O hydrogen bonds, forming chains parallel to the b axis.  相似文献   

14.
1 INTRODUCTION The significance of cobalt coordination com- pounds in biological systems is recognized[1~3]. In many instances the cobalt coordination compounds of Schiff bases have been suggested as models to describe energy transfer in naturally occurring systems. In such cases the coordination sphere about the metal ion is believed to play an important role in determining the nature of the model system[4, 5]. In order to investigate the structures of such complexes, we report herein t…  相似文献   

15.
In this paper, a novel SHP244 derivative 4-(2-chlorobenzyl)-1- (5-fluoro-2-hydroxy-3- [thiomorph-olinomethyl] phenyl)- [1,2,4]triazolo [4,3-a] quinazolin-5(4H)-one was synthesized through five steps. The single crystals were grown in a suitable solvent system (dichloromethane and methanol). Its structure was confirmed by 1H NMR, 13C NMR spectroscopy, ESI-MS, m/z: 534.12[M-H] (MS), FT-IR, and X-ray single crystal diffraction. The crystal structure of the title compound was optimized by density functional theory (DFT) calculation. The crystal structure after X-ray single crystal diffraction was compared with the structure optimized by DFT calculation, and the result shows that the two structures are consistent. In order to explore certain physical and chemical properties, the frontier molecular orbital and molecular electrostatic potential of the title compound were analyzed. In addition, the docking of the title compound to the target protein was studied to understand the docking effect of the compound with the target protein.  相似文献   

16.
17.
The title Schiff base compound (C11H8N4O), a derivative of pyrazole, has been synthesized by the reaction of salicylaldehyde and 3-amino-4-cyanopyrazole in absolute ethanol and characterized by elemental analyses, IR, ^1H NMR and X-ray single-crystal diffraction. The crystal belongs to the monoclinic system, space group P21/n, with a = 7.5594(7), b = 18.3342(19), c = 22.461(2) A^°, β = 98.419(2)°, V = 3079.5(5) A^°3, Mr = 212.21, Z = 12, F(000) = 1320, Dc = 1.373 g/cm^3, T = 298(2) K, 2 = 0.71073 A^°, the final R = 0.0571 and wR = 0.0493. A total of 5412 unique reflections were collected, of which 1612 with I 〉 2σ(I) were observed. The molecular structure adopts a trans configuration about the C=N double bond. The preliminary biological tests show that the compound has high antibacterial activities.  相似文献   

18.
Rare-earth complexes of the general formula [Ln(H2L1)2(NO3)3] [Ln = Gd (1), Ho (2) or Nd (3)] were prepared from an o-vanillin derived Schiff base ligand, 2-((E)-(1-hydroxy-2-methylpropan-2-ylimino)methyl)-6-methoxyphenol (H2L1). The single-crystal X-ray diffraction studies and SHAPE analyses of the Gd(III) and Ho(III) complexes show that the complexes are ten-coordinate and exhibit distorted tetradecahedron geometries. The phenolate oxygen-bridged dinuclear complex, [Ce2(H2L1)(ovan)3(NO3)3] (4, ovan = monodeprotonated o-vanillin), was obtained from the reaction of Ce(NO3)3?6H2O with H2L1. X-ray analysis revealed that hydrolysis of H2L1 occurred to yield o-vanillin, which bridged two cerium atoms with the Ce?Ce distance equal to 3.8232(6) Å. The Ce(III) ions are both ten-coordinate, but have different coordination environments, showing tetradecahedron and staggered dodecahedron geometries, respectively. With proton migration occurring from the phenol group to the imine function, complexation of the lanthanides to the ligand gives the Schiff base a zwitterionic phenoxo-iminium form.  相似文献   

19.
A novel 4-heterocyclic acylpyrazolone-based Schiff base compound 5-methyl- 2-phenyl-4-[(2-p-bromophenylamino)-furylmethylene]-3(2H)-one (C21H16N3O2Br) has been synthesized by the reaction of 1-phenyl-3-methyl-4-(α-furoyl)-pyrazolone-5 (HPMαFP) and p-bromoaniline. Elemental analysis, IR spectra and X-ray single-crystal diffraction were carded out to determine the composition and crystal structure of the compound. Crystal data: triclinic system, space group P1^-, a = 9.0936(3), b = 9.8067(4), c = 11.6863(4) A, α = 102.512(10), β = 90.9630(10), γ = 114.327(10)°, Mr= 422.28, Z= 2, F(000) = 428.0, V= 920.46(11)A^3, Dc = 1.524 g/cm^3,μ = 2.254mm^-1, R = 0.0476 and wR = 0.1318 for 9389 independent reflections (Rint = 0.0122) and 3281 observed reflections (I 〉 2σ(I)). Structural analysis indicates that the compound exists in an amine-one form.  相似文献   

20.
The title compound,(E)-5-methoxy-2-((4-methoxyphenylimino)methyl)phenol(C15H15NO3),crystallizes in monoclinic,space group P21/c with a=9.4361(6),b=10.6212(5),c=12.9338(9),β=93.064(5)o,V=1294.41(14)3,Z=4,Dc=1.320 g/cm3,F(000)=544,Rint=0.116,T=296 K,μ=0.09 mm-1,the final R=0.051 and wR=0.148 for 1836 observed reflections with I2σ(I).An extensive two-dimensional network of C-H…O hydrogen bonds and π-ring interactions are responsible for the crystal stabilization.Intermolecular hydrogen bonds and C-H…π interactions produce R22(14),R44(30) and R44(31) rings.In addition to the molecular geometry from X-ray experiment,the molecular geometry of the title compound in the ground state has been calculated using the semi-empirical(AM1 and PM3) and density functional theory method(DFT)(B3LYP) with 6-31G(d) basis set.To determine the conformational flexibility,molecular energy profile of the title compound was obtained by semi-empirical(PM3 and AM1) and DFT/B3LYP calculations with respect to the selected degree of torsional freedom,which varied from -180° to +180° in a step of 10°.  相似文献   

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