共查询到20条相似文献,搜索用时 500 毫秒
1.
Çiğdem Yüksektepe Nezihe Çalişkan Ibrahim Yilmaz Alaaddin Çukurovali 《Journal of chemical crystallography》2010,40(12):1049-1059
Abstract
A new compound of (C27H25N3S) has been synthesized and characterized by 1H NMR, 13C NMR, IR, UV-Visible spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P21/c and crystals of (I) were found approximately 0.5:0.5 ratio to be twinned. The crystal structure is stabilized by N–H···N inter molecular hydrogen bonding. In addition to the molecular geometry and dimeric structure from X-ray experiment, the optimized molecular geometry for monomer and dimer, vibrational frequencies, atomic charges distribution, and total energies of the title compound in the ground state have been calculated using ab initio method. Density Functional Theory (B3LYP) and Hartree-Fock (HF) methods with basis sets 6-31G(d, p) and 3-21G were used in the calculations. Calculated frequencies are in good agreement with the corresponding experimental data. UV-Vis absorption spectra of the compound have been ascribed to their corresponding molecular structure and electrons orbital transitions. 相似文献2.
S. Viveka M. Prabhuswamy Dinesha N. K. Lokanath 《Molecular Crystals and Liquid Crystals》2014,593(1):261-270
The title compound, C30H25FN2O3, was prepared from the four-component one-pot condensation reaction and the product crystallized using dimethylformamide. The structure of the compound was established by elemental analysis, Fourier transform infrared spectroscopy (FTIR), thermogravimetric analysis (TGA), UV-Visible, and single-crystal X-ray diffraction. The compound crystallizes in the triclinic crystal system with the space group Pī, with unit cell parameters a = 10.286(2) Å, b = 11.795(2) Å, c = 21.331(4) Å, α = 100.270(3)°, β = 90.093(3)°, γ = 90.062(3)°, and Z = 4. The crystal and molecular structure of the title molecule is stabilized by intra-molecular interactions of types C–H···N and C–H···O. 相似文献
3.
Crystallography Reports - The title compound, 1-(4-(5,6-dihydropyridazin-1(4H)-yl)phenyl)-N-methylmethanesulfonamide (C12H17N3O2S), was isolated as an impurity during the preparation of sumatriptan... 相似文献
4.
S. G. Bubbly S. B. Gudennavar Babu Verghese Dhanya Viswam C. Sudarsanakumar 《Journal of chemical crystallography》2008,38(8):641-644
Abstract The synthesis and crystal structure of 1,7-bis(4-chlorophenyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione is described.
This compound is a curcuminoid analogue, configurationally symmetric about the C4–C5 atoms and also retains the two fold axis
in the crystal phase. This compound crystallizes in the space group C2/c with unit cell parameters a = 19.203(1) ?, b = 13.147(1) ?, c = 8.801(1) ?, β = 112.99(1)°, with half a molecule in the asymmetric unit. The ketenedithioacetal functionality present between
the carbonyl groups prevents the possibility of keto-enol tautomerization in this compound. The push-pull nature of the ketenedithioacetal
functionality organizes the cinnamoyl groups parallel to each other.
Index Abstract The details regarding synthesis and crystal structure of the title compound which is a curcuminoid analogue is reported in
this paper.
相似文献
5.
The title molecule, (Z)-2-(1H-imidazol-1-yl)-1-(3-methyl-3-mesitylcyclo-butyl)ethanone oxime (C19 H25 N3 O), was prepared and characterized by1H-Nuclear magnetic resonance (NMR), 13C-NMR, infrared spectroscopic methods, and X-ray single-crystal determination. The compound crystallizes in the orthorhombic space group P c c n with a = 31.4660(17) Å, b = 11.2140(7) Å, and c = 10.0710(8) Å. In addition to molecular geometry from X-ray determination, vibrational frequencies and gauge, including atomic orbital, 1H- and 13C-NMR chemical shift values of the title compound in the ground state, were calculated using the density functional method with the 6-31G(d) basis set. The calculated results show that the optimized geometries can well reproduce the crystal structure. Besides, the theoretical vibrational frequencies and chemical shift values show good agreement with experimental values. The predicted nonlinear optical properties of the title compound are greater than those of urea. Density functional theory calculations of molecular electrostatic potentials, frontier molecular orbitals, and thermodynamic properties of the title compound were carried out at the B3LYP/6-31G(d) level of theory. 相似文献
6.
Zeynep Demircioğlu Çiğdem Albayrak Kaştaş Orhan Büyükgüngör 《Molecular Crystals and Liquid Crystals》2017,656(1):169-184
The title compound was isolated and investigated by experimental X-ray diffraction method and density functional theory (DFT) calculational properties and spectroscopic methodologies. The experimental investigations of the compound indicated the molecule seems to be in enol form. DFT calculations are performed both for enol and keto tautomers of the title compound. Additionally chemical activity, electronic transmission and property effect on different solvents, molecular electrostatic potential (MEP), non-linear optical properties (NLO), Mulliken population method, natural population analysis (NPA), natural bond orbital (NBO) and Fukui function analyses have been studied. 相似文献
7.
Stanley C. Nyburg Adrian W. Parkins Brian V. Smith 《Journal of chemical crystallography》1993,23(6):459-463
X-ray crystal structure analysis of the title compound shows that it has the Z-configuration at the exocyclic double bond. Steric hindrance within the molecule is responsible for a considerable deviation from planarity in some regions of the molecule. The relationship of this compound to the structural pattern shown by other thiazolidin-4-one derivatives is briefly discussed. 相似文献
8.
Crystallography Reports - By following one-pot synthesis, an acridinediones derivative compound 3,3,6,6-tetramethyl-9-(4-methoxyphenyl)-10-(4-chlorophenyl)-1,8-dioxodecahydroacridine dimethyl... 相似文献
9.
Philip J. Cox Stephen M. MacManus Susan K. Sharp David Adam Kenneth W. Muir 《Journal of chemical crystallography》1993,23(5):431-435
The molecular structure of the title compound has been determined by X-ray crystallography. The enol form is present in the solid state and each of the two molecules in the asymmetric unit possesses two intramolecular hydrogen bonds. The delocalization of double bonds results in an almost planar molecule. Evidence to support the enol configuration in solution is presented from an NMR investigation. 相似文献
10.
Hemamalini Madhukar Kestek İrem Çınar Emine Berrin Agar Ayşen Alaman Dege Necmi Josekavitha Savaridasan Rajakannan Venkatachalam 《Crystallography Reports》2021,66(6):1023-1030
Crystallography Reports - The title Schiff base compound (I), C17H19BrN2O, has been synthesized by the reaction of 4-(diethylamino)-2-hydroxybenzaldehyde and 3-bromoaniline. The dihedral angle... 相似文献
11.
Bülbül Hakan Köysal Yavuz Doğan Onur Erman Dege Necmi Ağar Erbil 《Crystallography Reports》2019,64(3):403-406
Crystallography Reports - The title compound, C17H15NOS, crystallizes in the orthorhombic sp. gr. Pca21. Two molecules in the asymmetric unit have similar structure. Crystal structure contains weak... 相似文献
12.
Robin R. Coombs Christopher M. Vogels Susan L. Wheaton Felix J. Baerlocher R. Thomas Baker Andreas Decken Stephen A. Westcott 《Journal of chemical crystallography》2006,36(10):661-665
The compound 4,4,5,5-tetramethyl-2-(1-(phenylsulfonyl)propan-2-yl)-1,3,2-dioxabo- rolane has been prepared by the rhodium catalyzed hydroboration of allyl phenyl sulfone and characterized by a single crystal X-ray diffraction study. The title compound crystallized in the monoclinic space group P21/c, with cell parameters a=16.0728(8) ?, b=9.8884(5) ?, and c=10.1926(5) ?, β=92.067(1)°, Z=4, and V=1618.90(14) ?3. The structure was solved by direct methods and refined to a final R=0.0449 for 3627 reflections with I>2σ(I). No significant intramolecular or intermolecular interaction is observed with the Lewis acidic boron atom. 相似文献
13.
Çiǧdem Yüksektepe Nezihe Çalişkan Murat Genç Süleyman Servi 《Crystallography Reports》2010,55(7):1188-1193
The titled compound (1), has been synthesized and characterized by IR and 1H-NMR spectroscopy, and single crystal X-ray diffraction. The compound crystallizes in the triclinic space group P-1. The crystal structure is stabilized by C-H…π and aromatic π-π interactions. There are also intramolecular N-H…N and C-H…N
hydrogen bonds in the molecule. The use of quantum chemical calculations to characterise and optimise the choice of material
is illustrated by ab initio treatments. Vibrational frequencies and LUMO-HOMO energy difference of 1 have also been investigated by Density functional theory (DFT) and Hartree-Fock (HF) calculations. Calculated frequencies
are in good agreement with the corresponding experimental data. 相似文献
14.
Crystallography Reports - Formation of the title Schiff base compound (E)-1-(((3-nitrophenyl)imino)methyl)naphthalen-2-ol, C17H12N2O3 (1) was achieved by the condensation of... 相似文献
15.
Osvaldo Cox Yong J. Li Yan Gao Wigberto J. Hernández 《Journal of chemical crystallography》1993,23(10):825-828
The title compound C20H16N2S is crystallized in the monoclinic space groupP21/c with cell parametersa=10.663(4),b=17.585(9),c=9.418(5)Å,=115.23°(4),V=1598(3)Å3,Z=4. The structure was refined by full-matrix least-squares methods using X-ray data set collected at room temperature. A finalR
F
=0.033 andR
w
=0.048 for 2225 unique reflections withI> 3(I) and 272 variables was obtained. The X-ray crystallographic study establishes theZ stereochemistry of the title compound. 相似文献
16.
S. T. Malinovskii M. Z. Krimer E. P. Styngach Yu. M. Chumakov 《Crystallography Reports》2000,45(2):248-250
The crystal structure of the title compound is determined by X-ray diffraction studies. The structure is solved by the direct method. The experimental data are obtained on a DAR-UMB diffractometer by the θ-θ/2θ scan technique using MoK α radiation. The crystal is monoclinic, a = 17.913(3) Å, b = 17.239(3) Å, c = 5.501(5) Å, γ = 74.4(3)°, space group P21/a, Z = 4 for C17H22N4O, and ρcalcd = 1.211 g/cm3. The molecule consists of the phenyl and triazole rings and the dimethylamino, carbonyl, and isopropyl groups attached to the rings. The dihedral angle between the rings is 67.4°. The carbonyl oxygen atom and the triazole ring are in the trans position relative to each other. The N-C-C-O torsion angle is 172.8°. The molecule is in the Z isomeric form. 相似文献
17.
James E. Johnson Diana C. Canseco Debra D. Dolliver Jeffrey E. Rowe Frank R. Fronczek 《Journal of chemical crystallography》2006,36(10):667-672
Ethyl (2Z)-3-(4-chlorophenyl)-2-cyano-3-(methoxyamino)prop-2-enoate was prepared by reacting the lithium salt of ethyl cyanoacetate with (Z)-O-methyl-4-chloroben-zohydroximoyl fluoride. This compound crystallizes in space group Pbca,with lattice constants a=7.5740(15) ?, b=11.337(2) ?, and c=30.424(5) ? at 110 K. Characterizations include spectrometric identifications employing IR, UV, and 1H and 13C NMR. The compound exists in the solid as the enamine tautomer, with the cyano group cis to the 4-chlorophenyl group (the Z configuration). The C=C and C–N bond distances are 1.3930(16) ? and 1.3278(16) ?, respectively. The N–H group forms a bifurcated hydrogen bond with acceptors C=O (intramolecular) and C≡N (intermolecular).Supplementary material CCDC-289444 contains the supplementary crystallographic data for this paper. These data can be obtained free of charge via www.ccdc.cam.ac.uk/data_request/cif, by e-mailing data_request@ccdc.cam.ac.uk, or by contacting The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, UK; Fax: +44(0)1223-336033. 相似文献
18.
Albayrak Kaştaş Ç. Kaştaş G. Kırca B. Koşar Ersanlı C. C. 《Crystallography Reports》2020,65(7):1106-1110
Crystallography Reports - In this study, the molecular structure and supramolecular architecture of a new compound have been studied in depth using single crystal X-ray diffraction (XRD) technique.... 相似文献
19.
S. G. Bubbly S. B. Gudennavar D. Viswam C. Sudarsanakumar 《Journal of chemical crystallography》2011,41(2):175-179
Abstract
The synthesis and crystal structure of 1,7-bis(4-methoxyphenyl)-4-(1,3-dithiolan-2-ylidene)-1,6-heptadiene-3,5-dione is described. This compound crystallizes in the space group P21 with unit cell parameters a = 14.207 ?, b = 7.752(1) ?, c = 19.473(1) ?, β = 91.00(3)°, with two molecules in the asymmetric unit. The ketenedithioacetal functionality present between the carbonyl groups prevents the possibility of keto-enol tautomerization in this compound. The cinnamoyl groups are organized parallel to each other due to the push–pull nature of the ketenedithioacetal functionality. 相似文献20.
The structure of triphenylphosphine — (1 — (di(trifluoromethyl) — hydroxymethyl) — cyclopentadienyl) — (1,2 — di(carboxymethyl)ethylene — 1 — yl) — ruthenium (0) has been studied by single-crystal X-ray diffraction techniques. This compound, [C5 H4(CF3)2 COH] Ru(PPh3)C2(CO2Me)2H, crystallizes in the triclinic space groupP¯1 witha =10.131,b= 15.107,c= 10.798 Å, = 102.14, = 107.04, = 89.64° andZ = 2. The structure was refined by block-diagonal least-squares methods to a finalR value of 0.042, including hydrogen atoms. The compound contains a dicarboxymethylethylene ligand coordinated to ruthenium both through a ketonic oxygen and through a metal--carbon -bond. An intramolecular hydrogen bond is observed. Details of the structure are reported, and the structures of several Ru(0) complexes are compared. 相似文献