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1.
X-ray crystal structure oftrans-dinitratotetrapyridinezinc(II)-pyridine solvate,a clathrate compound
The X-ray structure oftrans-dinitratotetrapyridinezinc(II)·2 pyridine has been determined. Clear colorless crystals of the complex crystallize in the orthorhombic space group Ccca, with cell dimensionsa=12.108(3),b=14.966(7) andc=17.113(4)Å;V=3101.0(18)Å3 and Z=4. Unique reflections, 755, withI
net>3 (I) on refinement afforded values ofR=0.069 andR
w=0.075. 相似文献
2.
V. V. Davydov V. I. Sokol N. A. Polyanskaya R. V. Linko M. A. Ryabov V. S. Sergienko 《Crystallography Reports》2012,57(2):227-234
10-(2-Benzothiazolylazo)-9-phenanthrol (L) is prepared by a reaction of 2-hydrazinobenzothiazol with 9,10-phenanthrenequinone. The crystal and molecular structure
of the L·CHCl3 solvate is determined by X-ray diffraction. The data of the X-ray diffraction study, as well as IR, 1H NMR, and electronic absorption spectra, indicate that in the crystal state and solutions the L molecule exists in the form of a quinohydrazone tautomer (b) (s-trans, cis) stabilized by the intramolecular N2-HN2…O1 hydrogen bond. The “mobile” H atom is located at the N2 atom of the azo group. The benzothiazolyl and phenanthrenequinone
fragments are nearly coplanar. Spectroscopic criteria for the state of L in various media are determined based on the data of IR, 1H NMR, and electronic absorption spectroscopy and the results of the Pariser-Parr-Pople quantum-chemical calculations. 相似文献
3.
M. Prabhuswamy S. Viveka M. Ramegowda K. J. Pampa G. K. Nagaraja 《Molecular Crystals and Liquid Crystals》2016,629(1):110-119
The substituted imidazole C28H21ClN2O2, was prepared via multicomponent reactions and the product crystallized using dimethylformamide. The structure of the compound was established by elemental analysis, Fourier transform infrared spectroscopy, thermogravimetric analysis, UV-visible, proton nuclear magnetic resonance spectroscopy, and single-crystal X-ray diffraction. The molecule is crystallized in the tetragonal crystal system with the space group P43212 and with unit cell parameters a = 12.246(4) Å, b = 12.246(4) Å, c = 31.781(2) Å, and Z = 8. The molecular and crystal structures of the title molecule are stabilized by the intramolecular interactions, O-H···N and C-H···N, and intermolecular interaction, C-H···O. 相似文献
4.
Wei-Yin Sun Jian Fan Jun Hu Kai-Bei Yu Wen-Xia Tang 《Journal of chemical crystallography》2000,30(2):115-118
The molecule 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene (titmb) crystallizes as a monohydrate in the monoclinic space group C2/c with a = 20.888(4), b = 13.220(2), c = 14.385(2) Å, = 90.36(1)°. Two of three imidazole groups are on one side of the central benzene ring, and the other one is on the opposite side. The crystal packing of titmb is stabilized by O-H--N hydrogen bonding between the water molecule and nitrogen atoms of the imidazole group. The complete 1H and 13C NMR assignments for titmb were carried out by 2D NMR spectral measurements. 相似文献
5.
6.
The crystal structure of (R)-[(R)-o-(1-N,N-dimethylaminoethyl)phenyl]-2,5-dimethoxyphenyl(phenyl)methanol is mathematically simulated by the discrete modeling of molecular packings. A complete set of possible model variants is analyzed using the proposed algorithm with the aim of choosing the appropriate models that can serve as starting models for solving and refining the crystal structure from X-ray diffraction data. The crystals of the compound under investigation are monoclinic, a = 9.268(2) Å, b = 8.802(2) Å, c = 13.176(3) Å, β = 94.01(3)°, space group P21, and Z = 2. The structure is solved for a starting model calculated using the discrete modeling method and refined by the full-matrix least-squares procedure to R(F) = 0.037 and ωR(F 2) = 0.097. 相似文献
7.
8.
Mariano Martínez-Vázquez Roberto Martínez R. Alfredo Toscano 《Journal of chemical crystallography》1995,25(6):331-337
The crystal and molecular structures of the title compounds have been determined by direct methods, and refined to a finalR of 0.059 forII and 0.046 forIII. Both molecules crystallize in space group P212121. The cell dimensions forII area=10.096(5),b=11.255(3),c=20.300(7) Å;Z=4,D
x=1.188 g cm–3, (MoK)=0.70 cm–1, while the cell dimensions forIII area=7.346(1),b=10.470(3),c=30.546(5) Å;Z=4,D
x=1.212 g cm–3, (MoK)=0.74 cm–1. The rings of the triterpene skeletons aretrans-cis-trans-cis connected. The conformations of both molecules are discussed. Also the preparation and the spectral data of (17R, 20S)-3,16-dioxo-25-nor-lanostan-24-oic acid (V) and (17R, 20S)-3,16,24-trioxo-25-hydroxy-16,24-seco-lanostan-25-acetate (VI) are given. 相似文献
9.
1-(4-Chloro-benzoyl)-3-naphthalen-1-yl-thiourea has been synthesized and characterized by elemental analysis, IR spectroscopy, and mass spectrometry. The crystal and molecular structure of the title compound has been determined from single crystal X-ray diffraction data. It crystallizes in the triclinic space group P-1, with a = 6.962(1) Å, b = 10.770(3) Å, c = 11.738(2) Å, = 65.76(2)°, = 80.03(1)°, = 84.86(2)°, and D
calc= 1.432 g cm–1 for Z = 2. The thermal behavior of the compound has been studied by DTA and TG. The antibacterial activities of the title compound were investigated for three Gram (+) and two Gram (–) bacteria by employing broth microdilution method and subsequently, inhibitory activity against yeast-like fungi was also determined. 相似文献
10.
Antonio Luiz Braga Oscar E.D. Rodrigues Daniel J. Emmerich Claudio C. Silveira Manfredo Hörner Ezequiel M. Vazquez-Lopez 《Journal of chemical crystallography》1999,29(6):677-680
The reaction between 1-phenylsulphenyl-2-phenylethyne and p-toluenesulfonic acid in methylene chloride gives (Z)-1-(phenylsulphenyl)-2-phenylethenyl p-toluenesulfonate (1) in good yields. This reaction is both a regio- and a stereospecific cis addition, confirmed by X-ray crystal structure analysis of the title compound. 1 crystallizes in the monoclinic space group P21/n with the lattice parameters a = 10.556(3), b = 9.730(3), c = 19.687(3) Å, = 105.05(2)°, V = 1952.7(8) Å3, and Z = 4. The results of elemental analysis, IR and NMR spectroscopy are included. 相似文献
11.
A. J. H. Klunder F. J. C. Van Gastel J. M. M. Smits Paul T. Beurskens Gezina Beurskens 《Journal of chemical crystallography》1995,25(7):389-392
The stereogeometry of the title compound which was prepared by a stereoselective addition reaction, has been proved by an X-ray diffraction analysis. Crystal data: monoclinic, P21,a=10.495(16),b=8.392(16),c=13.209(20) Å, =93.80(8),Z=4. The crystal structure has been solved by vector search methods and refined toR=0.05 for 782 observed reflections. 相似文献
12.
O. M. Peeters N. M. Blaton C. J. De Ranter A. M. Van Herk K. Goubitz 《Journal of chemical crystallography》1979,9(3):153-161
The crystal structure of fentanyl has been determined as part of a structure-activity relationship study on a congeneric series of 4-anilinopiperidines. The compound crystallizes as a citrate toluene solvate, C22H28N2O · C6H8O7 · C7H8, in the monoclinic space groupP21/c witha = 18.292(6),b = 9.825(4),c = 19.479(4) Å, = 107.43(3) °, andZ = 4. The structure was solved by direct methods using the program Simpel, and refined by block-diagonal least squares to anR value of 0.092. The torsion angle that describes the conformation of theN-phenyl ring relative to the piperidine ring is 123 ° and differs from that found in other 4-substituted anilinopiperidines (172–177 °). 相似文献
13.
Mark Tarleton Paul V. Bernhardt Adam McCluskey 《Journal of chemical crystallography》2012,42(6):639-644
14.
A. K. Das M. Datta S. K. Mazumdar N. Das A. Van Aerschot J. N. Low R. Alan Howie 《Journal of chemical crystallography》1992,22(4):439-442
The title compound (C9H12N2O5,M
r
=228.2) crystallizes in the trigonal space groupP31,21 witha=b=9.438(3) andc=19.775(3) Å,V=1525.5 Å3,D
x
=1.490 gm cm–3,Z=6,=0.12 mm–1,F(000)=720.0,T=293 K. The structure was solved by direct methods and refined by full-matrix least-squares calculations to anR value of 0.044 on 843 unique observed reflections. The dioxane ring adopts a chair conformation. The crystal structure is stabilized by N-HO hydrogen bonds and C-HO close contacts. 相似文献
15.
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
16.
A. K. Das S. K. Mazumdar N. Das S. K. Talapatra A. Van Aerschot 《Journal of chemical crystallography》1993,23(3):177-180
The title compound (C10H13N5O2S,M
r=267.3) crystallizes in the orthorhombic space groupP212121 witha=7.579(8),b=7.686(2) andc=20.941(4)Å,V=1220(1)Å3,D
x=1.456 gm cm–3,Z=4,=23.6 cm–1,F(000)=560 andT=293 K. The structure was solved by direct methods and refined to aR value of 0.068 for 776 unique observed reflections. The oxathiane ring adopts a chair conformation. In the crystal structure the molecules are held together by hydrogen bonds and C-HO close contacts. 相似文献
17.
M. Ratajczak-Sitarz Z. Kaluski A. Ostrowicz S. Bałoniak 《Journal of chemical crystallography》1990,20(6):535-539
3-(4-Chlorophenylthio)-1-(2,4-dinitrophenylamino)-pyrrolidine-2,5-dione, C16H11N4C106S, was obtained in the addition reaction of 4-chlorobenzenethiol and 2,4-dinitrophenyl-aminomaleimide. It forms orthorhombic crystals; the finalR=0.048 for 1083 unique observed reflections. The molecule consists of three rigid rings connected by single bonds. A synclinal conformation of the terminal phenyl rings (A andC) with respect to the central pyrrolidine ring (B) is observed in the crystal, with ringsA andC close to one another. An intramolecular hydrogen bond N(2)O(4) of 2.593(7) Å is observed. The structure of the title compound was also investigated by IR,1H-NMR and M.S. 相似文献
18.
Frans G. Moers Sandip K. Nayak René de Gelder Jan M.M. Smits Lambertus Thijs Binne Zwanenburg 《Journal of chemical crystallography》1999,29(9):1053-1056
The crystal and molecular structure of 2-{(R)-1-Hydroxy-1-[(2S)-1-tritylaziridin-2-y1] methy1}acrylate is described. Crystal data: C26H25NO3, orthorhombic, space group P212121, a = 9.6954(5), b = 13.1458(5), c = 16.7885(7) Å, V = 2139.8(2) Å3, Z = 4. The (R,S) diastereomer shows an intramolecular hydrogen bonding N···H—O under formation of a five-membered ring with N···O distance of 2.664 Å. IR, 1H NMR and 13C NMR data are discussed. The 1H NMR of the (R,S) diastereomer shows a singlet- whereas the (S,S) diastereomer exhibits a doublet-pattern for the hydroxyl proton. 相似文献
19.
Dibyendu De Donald J. Krogstad Joel T. Mague 《Journal of chemical crystallography》1998,28(12):925-929
The preparation of N12-(7-chloro-4-quinolinyl)-N
1,N
1-diethyl-1,12-diaminododecane, AQ-40, was accomplished by a five-step process in 80% overall yield from 12-aminododecanoic acid and 4,7-dichloroquinoline. AQ-40 crystallizes as a monohydrate from reagent grade chloroform/ diethyl ether mixtures in the triclinc space group P-1 with a = 8.667(2), b = 8.9425(10), c = 17.217(3) Å, = 99.34(1), = 99.89(2), = 91.56(1)°, V = 1295.0 Å3 and Z = 2. The l2-(N
1,N
1-diethylamino)dodecyl side chain is in the fully extended conformation and the water molecule forms hydrogen bonds to the two tertiary nitrogen atoms as well as with the secondary amino group. The nitrogen of the secondary amino group bound to the four-position of the quinoline moiety is virtually planar. This together with the rather short C–N distance of 1.347(3) Å to the quinoline moiety suggests involvement of the lone pair on this nitrogen with the system of the ring. 相似文献
20.
A. Yilmaz P. Camurlu L. Tatar Yldrm D. Ksakürek D. Ülkü 《Crystal Research and Technology》2006,41(8):829-835
Diaquatetrakis(N‐methylimidazole)Ni(II)(2,4,6‐tribromophenol), Ni(H2O)2(C3N2(CH3))4.2(C6H3Br3O), was synthesized via reaction of nickel sulphate and 2,4,6‐tribromophenolate in aqueous media in the presence of N‐methyl imidazole and sodium hydroxide. The complex crystalizes in the triclinic space group P1 with one formula unit of Ni(C3H3N2(CH3))4(H2O)2.2(C6H3Br3O) in the cell. The coordination around the Ni(II) ion is a slightly distorted octahedron, involving four N atoms from four different di(N‐methyl imidazole) ligand in the basal plane. The two oxygen atoms of the water molecules located at the apical positions result in an octahedral coordination. The two tribomophenol groups in the unit cell are connected via hydrogen‐bonds to the atoms of the coordination sphere, to build one dimensional chains along the a‐axis. For characterization of complex FTIR, UV spectroscopy, DSC and TGA thermal analysis were performed. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献