共查询到20条相似文献,搜索用时 15 毫秒
1.
Liang Xian Jing Zhao Ming Cheng Lianhua Zou Guangliang Wang 《Journal of chemical crystallography》2009,39(8):612-614
Abstract
N-p-bromophenyl-N′-phenylacetylthiourea was characterized by elemental analysis, IR and 1H NMR etc. Single crystal structure of the title compound was determined on X-ray diffraction instrument. The title compound
crystallizes in monoclinic space group c2/c, with a = 21.442(5) ?, b = 12.208(2) ?, c = 11.955(2) ?, β = 109.375(4)°, and D
calc = 1.571 g/cm3 for Z = 8. An intermolecular hydrogen bond N–H···S which links two thiourea molecules as a dimer and an offset face-to-face π–π
stacking interaction were observed in the title compound. The strong non-covalent interaction influences the conformation
and property of thiourea derivatives.
Index Abstract The title compound, N-p-bromophenyl-N′-phenylacetylthiourea, was synthesized by the treatment of phenylacetyl chloride with 4-bromoaniline and its crystal structure
determined. Single crystal X-ray diffraction analysis reveals that hydrogen bonds and face-to-face π–π stacking interactions
have strong influence on the conformation and molecular stacking of the title compound.
相似文献
2.
Abstract
The synthesis and Crystal structure are given for the bis (N,N,N′,N′-tetramethylethylendiammonium) octaiodo pentachloroantimonate (III) salt. An X-ray investigation has shown that the title compound crystallizes in a monoclinic system, space group P21/m with the following lattice parameters a = 9.786(2) Ǻ, b = 14.024(5) Ǻ, c = 14.336(3) Ǻ, β = 91.35(2)° and Z = 2. The structure was solved from 3085 independent reflections with R 1 = 0.0402 and wR 2 = 0.0952 and refined with 152 parameters. The structure shows a layer arrangement perpendicular to the [(b)\vec] \vec{b} -axis: planes of [SbCl5]2−, I3 − and I5 − anions alternate with planes of [(CH2)2(NH(CH3)2)2]2+ cations. The [SbCl5]2− square pyramids present an active lone electron pair (LEP) on the Sb atoms and they are interconnected by means of N–H···Cl hydrogen bond originating from [(CH2)2(NH(CH3)2)2]2+ entities. The polyiodides (I3 − and I5 −) anions form a planer zigzag polymeric chains via I···I linking interactions. These chains are linked to the [SbCl5]2− anions by a long range contact. 相似文献3.
Xiao-Ping Rao Yong Wu Zhan-Qian Song Shi-Bin Shang 《Journal of chemical crystallography》2010,40(4):328-331
Abstract
The title compound (C46H72N4O2, M r = 713.08) [systematic name: 1-isopropyl-3-((1R,4aS,10aR)-7-isopropyl-1, 4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl)urea] is a new derivative of dehydroabietic acid. It crystallized in the orthorhombic system, space group P2121 21 with cell dimensions of a = 9.5950(19) ?, b = 18.740(4) ?, c = 24.654(5) ?, V = 4,433.0(16) ?3, Z = 4, D c = 1.068 g/cm3, λ = 0.71073 ?, μ = 0.07 mm−1, F(000) = 1,568, final R = 0.0777 and wR = 0.1731 for 2,048 observed reflections with I > 2σ(I). Two crystallorgraphically independent molecules with different conformations co-exist in the structure. Each molecule exhibit classic tricyclic hydrophenanthrene structure, the two cyclohexane rings form a trans ring junction with chair and half-chair conformations, respectively. The crystal is stabilized by intermolecule hydrogen bonds and the molecules are in a head–tail zigzag arrangement. 相似文献4.
The structure of the title compound bis-(1-tert-butyl-1,2-dibenzoylhydrazine)-N,N- sulfide was determined by X-ray single crystal diffraction. The crystal belongs to monoclinic, space group P2(1)/c with the following crystallographic parameters: a = 14.681(7) Å, b = 14.501(7) Å, c = 16.535(8) Å, = 90°, = 109.173(9)°, = 90°, V = 3325(3) Å 3, z = 4, Dx = 1.244 mg/m3, F(000) = 1320, T = 293(2) K, 1.47° 25.00°, the final R factor: R1 = 0.0584, wR2 = 0.1111. The bond distances and angles in the tert-butyl groups are different, that can interpret its 1H NMR spectra, which are very unusual for the absorption of –CMe3 being multiple. 相似文献
5.
N. Raouafi M. Freytag P. G. Jones M. L. BenKhoud 《Journal of chemical crystallography》2007,37(6):381-386
N-(1H-Benzimidazol-2-yl) propionimidic acid ethyl ester (1) reacts with benzylamine to yield the corresponding N-(1H-Benzimidazol-2-yl)-N′-benzyl proponamidine (2). The structure and conformation of the amidine 2 were determined by 1H and 13C NMR and X-ray diffraction. The product crystallizes in monoclinic system with space group P21/c, a = 10.7913 ?, b = 15.5164 ?, c = 9.1130 ?, β = 108.378° and Z = 4. In the crystal there are two N–HN hydrogen bonds, the first is intramolecular H-Bond links H4 to N1; the second one is intermolecular and it links H2 to N3
of a second molecule leading to inversion-related dimers. The X-ray results were compared with those obtained by semi-empirical and ab-initio calculations. 相似文献
6.
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
7.
K. Padayachy M. A. Fernandes H. M. Marques A. S. de Sousa 《Journal of chemical crystallography》2008,38(8):577-582
Abstract The title compound N,N′-bis(p-tolylsulfonyl)diethylenetriamine (1) was synthesized and its crystal structure determined by X-ray diffraction. Adjacent molecules of 1, symmetrically related through a c-glide, are linked by alternating hydrogen bonds that form molecular chains along [0 0 1]. Two molecular chains occur in each
unit cell and pack to form alternating layers in a three-dimensional supramolecular structure. The compound crystallizes in
the Pca21 space group stabilized by the inclusion of solvent dichloromethane molecules in structural voids between molecules of 1. The dichloromethane molecules are related through a twofold screw rotation axis and are not disordered.
Index Abstract Intermolecular hydrogen bonds involving sulfonamide moieties of title compound afford a supramoleular structure that accommodates
the inclusion of dichloromethane in alternating layers.
相似文献
8.
Abstract The salt tris-(N–N dimethyl benzylammonium)-hexachlorobismuthate(III) crystallizes in the triclinic system P1 with unit cell parameters: a = 9.0300(12), b = 9.9220(3), c = 19.575(2) ?, α = 79.955(5), β = 89.952(2), γ = 88.108(6)°, V = 1726.0(3) ?3, Z = 2. The examination of the structure shows an alternate stacking of inorganic layers of hexachlorobismuthate(III) anions
and organic layers of [C6H5CH2NH(CH3)2]+ cations parallel to the a-axis. The cohesion forces of the packing of N–N dimethyl benzylammonium units in the layer and between two adjacent layers are provided by hydrogen bonds (N–H⋯Cl) and van
der Waals contacts.
Index Abstract The examination of the structure shows a layer arrangement parallel to the a-axis: planes of octahedral anions [BiCl6]3− alternate with planes of [C6H5CH2NH(CH3)2]+ cations (Fig. 3). The cohesion forces of the packing of the N–N dimethyl benzylammonium units in the layer and between two adjacent layers are provided by hydrogen bonds (N–H⋯Cl) and van
der Waals contacts.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
9.
Ayla Balaban Naki Çolak Hüseyin Ünver Birgül Erk Tahsin Nuri Durlu D. Mehmet Zengin 《Journal of chemical crystallography》2008,38(5):369-372
Abstract A new multidentate ligand N,N′-bis((thiophene-2-carboxamide)propyl)piperazine has been synthesized from the reaction of thiophene-2-carbonylchloride and
1,4-bis(3-aminopropyl)piperazine. The title compound has been characterized by elemental analysis, FT-IR, 1H-NMR and 13C-NMR spectroscopic techniques. The crystal structure of the title compound (C20H30N4O2S2Cl2) has also been determined by X-ray analysis. The title compound crystallize in the monoclinic space group P21/c with a = 9.768(1), b = 12.895(1), c = 10.083(1) ?, β = 115.12(1)°, V = 1149.9(2) ?3, D
x
= 1.425 g cm−3 and Z = 2. The crystal structure was solved by direct methods and refined by full-matrix least squares to a find R = 0.039 [I > 2σ (I)] for 2,786 observed reflections.
Graphical Abstract The (N,N’–bis((thiophene-2- carboxamido)propyl)piperazine) molecule has been synthesized and its molecule structure has been
investigated by using , FT-IR, 13C NMR and 1H-NMR spectroscopic and crystallographic techniques.
相似文献
Hüseyin ünverEmail: |
10.
John F. Young Glenn P. A. Yap Klaus H. Theopold 《Journal of chemical crystallography》2009,39(11):846-848
Abstract
The title compound [MeLiPrCoCH2Si(CH3)3 MeLiPr = 2,4-pentane-N,N′-bis(2,6-diisopropylphenyl) ketiminato] possesses trigonal planar geometry and crystallizes in monoclinic space group P21/n with crystal cell parameters a = 10.6155(14) ?, b = 21.279(3) ?, c = 14.8057(19) ?, β = 97.196(2)°, V = 3,318.1(7) ?3, and Z = 4. The title compound is the second reported three coordinated 13 valence electron Co(II) alkyl complex and the first such complex reported with an asymmetrically bonded alkyl group. The steric effects are discussed in comparison of known similar structures of Fe, Co, and Zn. 相似文献11.
Molecular and crystal structure of N-(6-methoxybenzothiazol-2-yl)-1-(4-fluorophenyl)-O,O-dipropyl-α-aminophosphonate, C21H26FN2O4PS, have been determined by single-crystal X-ray diffraction study. The title compound is tetragonal, with a = 21.35(3) Å, c = 20.16(5) Å, Z = 16, D x = 1.308 Mg/m3, μ(MoKα) = 0.247 mm?1, and space group is I41/a. The structure was solved by direct method and refined to a final R = 0.0687 for 2370 reflections with I > 2σ(I). The compound shows a fully delocalized benzothiazole system with a sp2 hybridization of the N(2). There is a strong intermolecular hydrogen bond between P=O and NH. The crystal structure is stabilized by a strong intermolecular N–H?sO hydrogen bond. 相似文献
12.
Loic Toupet Pierre H. Dixneuf Mehmet Akkurt Maria Daoudi Najat Sam Abdelali Kerbal Zahid H. Chohan Taibi Ben Hadda 《Journal of chemical crystallography》2009,39(6):423-427
Abstract Diethyl-2,2′-bipyridine-3,3′-dicarboxylate (3 or L) reacts with RuCl3 · 3H2O to give cis-(Cl)-[Ru(L)2Cl2] · H2O (4) and structure of the complex was determined by spectral (IR, 1H-NMR), and mass spectroscopic data, elemental analyses and X-ray crystallography. The structure is solved in triclinic, space
group p-1 with a = 10.658 (2), b = 12.446 (3), c = 14.186 (5) ?, α = 104.856 (3), β = 108.704 (3), γ = 94.973 (2)°, V = 1693.2 (8) ?3, Z = 2 with final R = 0.012. The geometry of the complex is shown to be a distorted octahedral with four nitrogens of two 2,2′-bipyridyl ligands
in two different planes with Ru–N distance as 2.021 (2)−2.071 (3) ?. The cis-position is occupied by two chloride atoms with
Ru–Cl distance as 2.4156 (12) and 2.4167 (13) ?. The trans-axial Cl2–Ru1–N and Cl1–Ru1–N4 angles are respectively, 172.42
(7) and 174.12 (7)°. A weak hydrogen bonding is observed between the two chlorides and hydrogens of neighbouring molecule
[C–H···Cl distance as 2.72, 2.77 (4) ?]. A second type of weak hydrogen bonding is also observed between the oxygens of carboxylate
groups and hydrogens of a neighbouring molecule [C–H···O distance as 2.53, 2.56 and 2.34 (4) ?].
Graphical Abstract The structure of anti-tubercular precursor complexes, cis-(chloro)-[N,N′-bis-(diethyl-2,2′-bipyridine-3,3′-dicarboxylate)]ruthenium(II)
monohydrate is solved by single crystal X-ray diffraction analysis which reveals geometry of the complex to be a distorted
octahedral with four nitrogens of two 2,2′-bipyridyl ligands in two different planes. The cis-position is occupied by two
chloride atoms.
相似文献
13.
M. Khalaj F. B. Seftejani M. Ghazanfarpour-Darjani A. Lalegani 《Crystallography Reports》2017,62(7):1063-1065
The centrosymmetric dinuclear title complex [Hg2Cl4(dip)2] was synthesized using the Schiff base bidentate ligand (E)-4-ethyl-N-(pyridine-2-ylmethylene)benzeneamine (dip) and mercury(II) chloride salts. It has been characterized by elemental analysis, X-ray diffraction, and UV-Visible and infrared spectroscopic techniques. The X-ray analysis shows that the title compound crystallizes in the monoclinic sp. gr. P21/n, Z = 2 with a = 7.8233(17) Å, b = 15.178(3) Å, c = 12.559(3) Å, β = 97.021(3)°. The Hg(II) ion has a distorted trigonal–bipyramidal coordination environment formed by the bischelating N-heterocyclic ligands, two bridging Cl atoms and one terminal Cl atom. 相似文献
14.
Shouwen Jin Wenbiao Zhang Daqi Wang Hongfang Gao Jian Zhong Zhou Rongpo Chen Xiaolei Xu 《Journal of chemical crystallography》2010,40(2):87-92
Abstract
Two imidazolyl derived complexes [N,N′-butylenebis(imidazole): (fumaric acid)2 (1), and N,N′-butylenebis(imidazole): (2,4,6-trinitrophenol)2 (2)] were prepared and structurally characterized by X-ray crystallography. Compound 1 crystallizes in the triclinic, space group P−1, with a = 5.9990(12) ?, b = 8.1772(16) ?, c = 10.419(2) ?, α = 86.88(2)°, β = 84.73(3)°, γ = 77.03(4)°, V = 495.67(17) ?3, Z = 1. For 1, two dimensional network structure is formed through imidazolium moieties forming hydrogen bonds to di-ionic carboxylate groups of fumarate chains. In the same network layers and adjacent layers, C–H···O contact also accompanies the N+–H···O− hydrogen bonds, all these lead the extended architecture to show a three-dimensional lamellar structure. Compound 2 crystallizes in the triclinic, space group P − 1, with a = 7.0236(14) ?, b = 8.2831(17) ?, c = 12.053(2) ?, α = 106.05(4)°, β = 99.13(2)°, γ = 98.84(3)°, V = 650.8(2) ?3, Z = 1. In 2, two parallel imidazolium cations and two antiparallel 2,4,6-trinitrophenolate anions formed 32-membered rings through hydrogen bonding interaction, these rings extended along the c axis direction to form one dimensional railway structure. Adjacent parallel railways connect further through C–H···O hydrogen bonds between the 2-CH of the imidazole ring and the NO2 group O atoms. These weak interactions combined, the complex showed 3D layer structure. 相似文献15.
Graham Smith Geoffrey D. Will Gregory J. Wilson 《Journal of chemical crystallography》2010,40(3):248-252
Abstract
The crystal structure of the modified unsymmetrically N,N′-substituted viologen chromophore, N-ethyl-N′-(2-phosphonoethyl)-4,4′-bipyridinium dichloride 0.75 hydrate (1) has been determined. Crystals are triclinic, space group P−1 with Z = 2 in a cell with a = 7.2550(1), b = 13.2038(5), c = 18.5752(7) Å, α = 86.495(3), β = 83.527(2), γ = 88.921(2)°. The two independent but pseudo-symmetrically related cations in the asymmetric unit form one-dimensional hydrogen-bonded chains through short homomeric phosphonic acid O–H···O links [2.455(4), 2.464(4) Å] while two of the chloride anions are similarly strongly linked to phosphonic acid groups [O–H···Cl, 2.889(4), 2.896(4) Å]. The other two chloride anions together with the two water molecules of solvation (one with partial occupancy) form unusual cyclic hydrogen-bonded bis(Cl···water) dianion units which lie between the layers of bipyridylium rings of the cation chain structures with which they are weakly associated. 相似文献16.
Saeed Ahmad Muhammad Altaf Helen Stoeckli-Evans Tobias Rüffer Heinrich Lang Muhammad Mufakkar Abdul Waheed 《Journal of chemical crystallography》2010,40(8):639-645
Abstract
Reactions of N,N′-diethylthiourea (Detu) with copper(I) cyanide and copper(I) iodide in a 2:1 M ratio in acetonitrile resulted in the formation of [Cu(Detu)Cl]3·(CH3CN)0.5 (1) and [Cu(Detu)3I] (2), respectively. In compound 1 each copper atom is coordinated with one sulfur atom of Detu and with one chloride ion forming a centrosymmetric trinuclear core (Cu3S3Cl3) that exhibits a Cu–Cu separation of 2.7383(5) Ǻ indicating the existence of cuprophilic interactions. Complex 2 crystallizes with two independent molecules per asymmetric unit. Each copper atom is coordinated with three sulfur atoms of Detu and with one iodide ion in a tetrahedral arrangement. 相似文献17.
Abstract 20-O-β-d-glucopyranosyl-20(S)-protopanaxadiol (I) has been isolated as a metabolite of ginseng saponins by Paecilomyces
bainier. The crystal structure of (I) was also investigated by single crystal X-ray diffraction analysis. It crystallizes in the monoclinic space group P21, with a = 15.99 2 (3) ?, b = 11.960 (19) ?, c = 20.127 (3) ?, β = 101.85 (4)°, and V = 3767.5 (11) ?3, Z = 4, R
int = 0.1129, ωR(F
2) = 0.1749, F(000) = 1,448. The title compound is a dammarane-type triterpenoid, and the four rings of this compound connect with each
other in trans characteristics,with the three-six-membered rings in chair conformation and the five-membered ring adopting envelope one. A β-d-glucopyranosyl group and a 2-methyl-2-pentenyl group connect to C20 of S configuration. The space symmetrical motif is adopted and each packing unit-cell contains two symmetrical compound (I) molecules and four H2O molecules. The hydrogen-bonding (both intra- and inter-molecular) interactions play a major role in this structural association.
Index Abstract In the present paper, the single-crystal structure of 20-O-β-d-glucopyranosyl-20(S)-protopanaxadiol was determined by X-ray analysis 相似文献
18.
Zedong?Dong William?W.?Brennessel Brian?E.?Padden Steve?A.?Schroeder Indra?Prakash Ihab?Bishay Victor?G.?YoungJr. Eric?J.?MunsonJr. David?J.?W.?Grant
The hydrolysis product of neotame, N-(3,3-dimethylbutyl)-l--aspartyl-l-phenylalanine (DMBAP), was crystallized from water as an anhydrate with a melting point at 197C with decomposition. Its crystal structure was determined by single crystal X-ray diffractometry. The crystal is orthorhombic with space group P212_121 with Z=4 and one molecule per asymmetric unit. The cell constants are a=5.520 (2) Å, $b=10.608$ (5) Å and c= 31.92 (2) Å. The 13C solid-state nuclear magnetic resonance spectrum of DMBAP is compared with those of neotame monohydrate and neotame methanol solvate. 相似文献
19.
Zhaowen Yu Minhui He Peng Sun Wu Zhang Ling Chang 《Journal of chemical crystallography》2009,39(12):885-889
Abstract
A linear trinuclear nickel complex containing the ligand, N,N′-bis(salicylidene)-1,3-diiminopropane(H2Salpn), is synthesized and characterized by elemental analysis, thermogravimetric analysis, IR spectroscopy and X-ray diffraction techniques. The title complex contains two different molecules, [Ni3(Salpn)2(CH3COO)2(DMF)2](1) and [Ni3(Salpn)2(CH3COO)2(CH3OH)2]·2CH3OH(2). Both molecules are constructed by two mononuclear NiSalpn units linked by a central Ni(II) ion and two bridging acetate anions, the difference between them is: molecule (1) contains two coordinated DMF molecules, while molecule (2) contains two coordinated methanol molecules and two hydrogen bond linked methanol molecules. All the Ni(II) ions are coordinated in disorted octahedral geometry. The crystal of the title complex(formula C86H106N10Ni6O22, M r 1,984.07) belongs to triclinic system, space group Pī(2) with the following crystallographic parameters: a = 12.1506(11) Å, b = 13.3601(12) Å, c = 14.8600(13) Å, α = 84.894(2)°, β = 70.101(2)°, γ = 81.899(2)°, V = 2243.9(3) Å3, Z = 1, Dc = 1.468 g cm−3, μ = 1.310 mm−1, F(000) = 1,036, and the final R indices[[I > 2σ(I)]: R 1 = 0.0545, wR 2 = 0.1052. 相似文献20.
Heng-Shan Dong Yan-Fei Wang Hong-Ru Dong Bin Wang Bin Quan 《Journal of chemical crystallography》2009,39(2):91-94
Abstract The N,N′-bis[1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]hydrazide 6 was synthesized from aryl triazole acids and its structure is established by MS, IR, and 1H NMR spectral data. Compound 6, C22H22N8O4, Mr = 462.48, crystallizes in the monoclinic space group P2(1)/c with unit cell parameters a = 15.3451(8), b = 8.6486(4),
c = 16.8502(9) ?, α = 90.00, β = 95.731(2), γ = 90.00o, V = 2225.1(2) ?3, Z = 4, and Dx = 1.381 mg m−3. The final R was 0.0450. The four aromatic rings are close to linear because of N···H–N hydrogen bonds.
Index Abstract Synthesis and crystal structures of N,N′-bis[1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]hydrazide
Heng-Shan Dong, Yan-Fei, Wang, Hong-Ru Dong, Bin, Wang, Bin Quan
N,N′-Bis[1-(4-methoxyphenyl)-5-methyl-1H-1,2,3-triazole-4-carbonyl]hydrazide was synthesized.
相似文献