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1.
Hong Liu Fuyi Zhang Jin-Peng Li Xuebin Yan Hong-Min Liu Yu-Fen Zhao 《Journal of chemical crystallography》2011,41(8):1228-1231
Abstract
The title compound methyl 4,6-O-benzylidene-3-ketoglucopyranosid-fused γ-lactam was synthesized from 2-oxoglucopyranoside in one pot via multi-step reaction sequence under mild conditions. It was characterized by HRMS, 1H and 13C-NMR, IR, elemental analysis and single crystal X-ray diffraction. The crystal belongs to orthorhombic P2(1)2(1)2(1) space group with unit cell parameters a = 6.1840 (12) ?, b = 10.372 (2) ?, c = 25.702 (5) ?, V = 1648.5 (6) ?3, Z = 4, Dc = 1.343 Mg/m3, λ = 0.71073 ?, μ(Mo Kα) = 0.102 mm−1, F(000) = 704. X-ray diffraction analysis reveals that the compound adopts chair-chair conformation. The newly formed γ-lactam moiety is fused to glucopyranoside ring by C2 to form spirosugar. The crystal structure is stabilized by N–H···O2 hydrogen bond. 相似文献2.
Stephan Schulz Andreas Kuczkowski Martin Nieger 《Journal of chemical crystallography》2010,40(12):1163-1166
Abstract
The simple Lewis acid–base adduct Me3Sb–Ga(t-Bu)3 1 was prepared by reaction of t-Bu3Ga and SbMe3 in 1:1 M ratio. 1 was fully characterized by multinuclear NMR spectroscopy (1H, 13C). In addition, its solid state structure was determined by single crystal X-ray diffraction studies. 1 is monoclinic, space group P21 /n with a = 8.4895(2) ?, b = 12.9303(4) ?, c = 17.9976(5) ?, β = 97.472(2)° and Z = 4. 相似文献3.
Abstract
The reaction of phosphorus ylide Ph3PCHC(O)C6H4–4–Br with HgCl2 in equimolar ratios using methanol as a solvent is reported. This reaction led to binuclear complex C-Coordination of ylide and trans-like structure of complex [Br–BPPY HgCl2]2·2CHCl3(1) is demonstrated by single crystal X-ray analyses and IR, 1H and 31P NMR spectroscopy. Elemental analyses indicate a 1:1 stoichiometry between the ylide and Hg(II) in the product two Hg atoms are four-coordinate in the form of a tetrahedral. The title molecule [Hg2Cl4(C26H29BrOP)2]·2CHCl3(1) has a crystallographic inversion centre at the centroid of the four-membered ring formed by the two Hg atoms and two Cl atoms, with one short Hg–Cl(2.393A°) bond, one Hg–C bond and two asymmetric bridging Hg–Cl (bonds at distances o 2.7345 and 2.2.7090A. The crystal packing is stabilized by C–H…O hydrogen bonds. 相似文献4.
Aliakbar Dehno Khalaji Karla Fejfarova Michal Dusek Alireza Najafi Chermahini 《Journal of chemical crystallography》2012,42(2):136-140
Abstract
Schiff-base compound 2-{[4-(Phenyldiazenyl)phenyl]iminomethyl}-5-bromo phenol (1), containing an azo group was synthesized from the reaction of p-aminoazobenzene with 5-bromosalicylaldehyde and characterized by elemental analyses, FT-IR spectroscopy and X-ray single-crystal diffraction analysis. Molecular orbital calculation has been carried out using density functional method (B3LYP) at 6-31G basis set. Compound 1 crystallizes in the orthorhombic system, space group Pca21, with a = 12.1781(2) ?, b = 4.4894(10) ?, c = 27.7841(5) ?, V = 1519.02(5) ?3, and Z = 4. Compound 1 displays a trans configuration with respect to the C=N and N=N double bonds. 相似文献5.
Zhu Zhu Jing-Jing Hu Xiao-Xia Lu Chuan-Ming Jin 《Journal of chemical crystallography》2010,40(5):423-427
Abstract
A novel macrocyclic silver(I)-NHC complex was prepared by the quaternization reaction and anion metathesization reaction from 1-(1H-Imidazole-1-yl)methylene-1H-1,2,4-triazole as starting material. Its molecular structure was determined by single crystal X-ray diffraction and NMR spectroscopy, it crystallizes in triclinic space group P − 1 with a = 11.3286(10) ?, b = 11.4226(10) ?, c = 12.3987(12) ?, α = 79.0060(10)°, β = 82.1780(10)°, γ = 84.5930(10)°, V = 1556.5(2) ?3, z = 2. The silver ion was coordinated by the two carbene C atoms of two independent triazolylidene rings in linear geometry. A 20-membered macrometallacycle was formed through the bridged interaction between two silver ions and two carbene ligands. There are weak π–π interactions between two picrate anions or between picrate anion and triazolylidene ring. 相似文献6.
Gabriel Navarrete-Vázquez Héctor Torres-Gómez Jorge Guerrero-álvarez Hugo Tlahuext 《Journal of chemical crystallography》2011,41(5):732-736
Abstract
The compound ethyl 2-[4-(acetylamino)phenoxy]-2-methylpropanoate (acetamidofibrate) was prepared by reaction of paracetamol with ethyl 2-bromo-2-methylpropionate. It was characterized by elemental analysis, NMR (1H, 13C) spectroscopy, and single-crystal X-ray diffraction. This compound is of interest with respect to its potential bioactivity as analgesic and antidyslipidemic agent. The compound crystallizes in the monoclinic space group P2(1)/c with unit cell dimensions a = 8.2435(8), b = 9.3390(9), c = 18.2823(18) ?, β = 91.123(2)°, V = 1407.2(2) ?3, Z = 4, R 1 = 0.0465, and wR 2 = 0.1055. The crystal structure is stabilized by N–H···O = C and C–H···O hydrogen-bonding interactions that interconnect molecules into chains running along b axis. The preliminary in silico screening shown that title compound could posse’s antidiabetic, anti-inflammatory, hypolipemiant and anti-atherosclerosis effects. 相似文献7.
Li-Hua Zhao Ai-Hong Yang Ying-Ping Quan Hong-Ling Gao Jian-Zhong Cui 《Journal of chemical crystallography》2011,41(8):1245-1248
Abstract
The 3D metal–organic framework based on cadmium complex of pyrazine-2,3,5,6-tetracarboxylate (pztc4−), {Cd2(pztc)(H2O)2}n, has been synthesized by the reaction of H4pztc and Cd(NO3)2·4H2O under hydrothermal conditions and characterized by elemental analysis, IR, single-crystal X-ray diffraction and fluorescence measurement. This complex belongs to triclinic system, P[`1] P\overline{1} space group with a = 5.0080(10) ?, b = 6.6578(13) ?, c = 8.5790(17) ?, α = 89.28(3)°, β = 75.76(3)°, γ = 78.80(3)°. All the donor N and O atoms in pztc4− coordinate to Cd(II) ions. As decadentate ligand, each pztc4− links eight Cd(II) atoms, which is a novel coordination mode of pztc4−. 相似文献8.
Mustafa Yıldız Hüseyin Ünver Diğdem Erdener Nazan Ocak İskeleli 《Journal of chemical crystallography》2010,40(8):691-695
Abstract
Schiff base 4-[(2-hydroxy-3-methoxybenzylideneamino)-N-(5-methylisoxazol-3-yl)benzene-sulfonamide has been synthesized from the reaction of 4-amino-N-(5-methylisoxazol-3-yl)benzenesulfonamide(sulfamethoxazole) with 2-hydroxy-3-methoxybenzaldehyde. It has been characterized by elemental analysis, MS, IR, 1H NMR, 13C NMR, HETCOR and UV–Visible techniques. The structure of it also has been examined crystallographically. For the compound exist as dominant form of enol-imines in both the solid state and the solutions. It crystallizes in the monoclinic space group P21/c with a = 8.2694(7), b = 8.3453(5), c = 26.260(2) ?, β = 97.142(7) °, V = 1798.1(2) ?3, D x = 1.431 g cm−3, R 1 = 0.0529 and wR 2 = 0.1370 [I > 2σ(I)], respectively. 相似文献9.
Aliakbar Dehno Khalaji Hossein Mighani Hamid Reza Bijanzadeh Kazuma Gotoh Hiroyuki Ishida 《Journal of chemical crystallography》2011,41(10):1515-1519
Abstract
New Schiff-base compound (E)-2-(2,5-dimethoxybenzylideneamino)phenol (1) was synthesized and characterized by elemental analyses, FT-IR and 1H-NMR spectroscopy and single crystal X-ray diffraction. Molecular orbital calculation has been carried out for 1 by using HF method at 6-31G basis set. The title compound 1 crystallizes in monoclinic system, space group C2/c, with a = 19.4581(13) ?, b = 9.5805(5) Ǻ, c = 13.8431(7) Ǻ, β = 93.471(2)°, V = 2575.9(3) Ǻ3 and Z = 8. In the crystal structure two molecules are stabilized by a pair of intermolecular O1–H1···N1i hydrogen bonds. The dimeric units are further linked via C6–H6···O3ii hydrogen bond. 相似文献10.
Rui-Bo Xu Xing-You Xu Yu-Min Zhou Xu-Jie Yang Wei-Xing Ma Da-Qi Wang Yu-Ping Huang Chun-Mei Xu 《Journal of chemical crystallography》2011,41(8):1190-1194
Abstract
A new polynitrile, N,N,N′,N′-tetra(2-cyanoethyl)-1,4-bis(3-aminopropyl)piperazine, was synthesized by the nucleophilic addition reaction of 1,4-bis(3-aminopropyl)piperazine and acrylonitrile for the first time. The title compound was characterized by elemental analysis, IR spectrum, and its crystal structure determined by X-ray single-crystal diffraction. The compound crystallizes in the monoclinic system with space group P2 1/c and a = 8.6195(12), b = 9.300(14), c = 16.221(2) ?, β = 97.824(2)°, V = 1288.2(3) ?3, D c = 1.064 g cm−3, M r = 412.59, Z = 2, F(000) = 448, μ = 0.067 mm−1. The TG–DTA analysis revealed that the title compound possesses relatively good thermal stability under 220 °C. 相似文献11.
M. Akkurt S. Ö. Yıldırım A. Kerbal B. Bennani T. Ben Hadda Z. H. Chohan Vickie McKee 《Journal of chemical crystallography》2010,40(2):165-168
Abstract
The title compound, 3-(4-methoxy-benzylidene)-isothiochroman-4-one (C17H14O2S) was prepared from the reaction of isothiochroman-4-one with benzaldehyde in the presence of small amount of HCl. The structure of the synthesised compound was determined by IR, 1H NMR and X-ray crystallography. The structure was solved in monoclinic, space group P21/n with a = 3.9773 (7) Å, b = 10.918 (2) Å, c = 30.609 (6) Å, β = 90.615 (3)°, V = 1329.1 (4) Å3, Z = 4 and with R int = 0.047. The bicyclic ring of isothiochroman-4-one moiety does not adopt a planar geometry. The molecular conformation is stable via C10–H···O1 and C16–H···S1 intramolecular hydrogen-bonding interactions. These contacts involve molecules in an extended two-dimensional sheet to the bc plane. 相似文献12.
Yu Liang Mei Liu Ning Zhang Qingli Wang Yunyin Niu Xiucun Liu Hongwei Hou 《Journal of chemical crystallography》2011,41(5):617-620
Abstract
In this article, solution reaction of cadmium iodide with organic multifunctional ligand 1,1′-(1,4-butanediyl)bis-1H-benzotriazole(bbbt) generated a 1D polymer [CdI2 (bbbt) (CH3OH)]n 1, and the crystal structure has been determined (C17 H20 Cd I2 N6 O), Mr = 690.59 a = 10.032(2), b = 13.503(3), c = 16.706(3) ?, space group C2/c, Z = 4, and V = 2223.1(8) ?3. In 1 the tetrahedral coordination of Cd(II) and the conformation of bbbt ligand make it a wave-shaped structure. 相似文献13.
Rui Yuan Wei Lin Wei Yin Rong-cheng Bo Jing-jing Shi Xiao-fei Zhang Xiao-xiao Zhang Chao Wang Yu Wan Hui Wu 《Journal of chemical crystallography》2010,40(9):799-801
Abstract
The title compound 2-(4,5-bis(4-methoxyphenyl)-5H-chromeno[4,3-b]pyridin-2-yl)- phenol (C32H25NO4, Mr = 487.53) was synthesized and crystallized. The crystal belongs to monoclinic, space group P2(1)/c with a = 12.4170 (11), b = 18.313 (2), c = 11.7103 (10) ?, β = 111.569(2)°, V = 2476.4(4) ?3, Mr = 487.53, Z = 4, Dc = 1.308 g/cm3, μ(MoK α ) = 0.086 mm−1, F(000) = 1024, the final R 1 = 0.0632 and wR 2 = 0.1454. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and N(1) form a planar six-membered ring, while the atoms of C(1), C(2), C(6), C(7), C(12) and O(1) form a six-membered ring of envelope conformation. 相似文献14.
Crystal Structure of 4-Bromo-3,4-Dichloro-1-(1-Morpholinyl)-1-(Decylsulfanyl)-2-Nitro-Buta-1,3-Diene
Cemil Ibis Nahide Gulsah Deniz Amac Fatih Tuyun 《Journal of chemical crystallography》2010,40(4):353-356
Abstract
The compound 4-bromo-3,4-dichloro-1-(1-morpholinyl)-1-(decylsulfanyl)-2-nitro-buta-1,3-diene was synthesized from the reaction of 4-bromo-1,3,4-trichloro-1-(decylsulfanyl)-2-nitro-buta-1,3-diene with morpholine and characterized by elemental analysis, IR spectrum, UV spectra, 1H NMR,13C NMR and X-ray single crystal determination. In the title compound, C18H29BrCl2N2O3S, crystallizes in the monoclinic space group P21/c, a = 15.8326(4) Å, b = 8.9915(10) Å, c = 16.7528(5) Å, β = 100.808(10)°, V = 2,342.6(3) Å3, Z = 4, R 1 = 0.0590 and wR 2 = 0.0940. The morpholine ring adopts a chair conformation. The morpholine ring and the butadiene group are inclined at an angle of 113.4 (1)°. The butadiene unit is not planar as can be expected if the two double bonds are fully conjugated. 相似文献15.
Ying-Yong Zhao Xiang-Yang Qin San-Ping Chen Yongmin Zhang Rui-Chao Lin Wen-Ji Sun 《Journal of chemical crystallography》2011,41(3):409-414
Abstract
Rhaponticin was isolated from the rhizome and root of Rheum hotaoense C.Y. Cheng et C.T. Kao and its crystal structure was determined by single crystal X-ray diffraction. The compound compactly packs in a triclinic unit cell in the P1 space group with unit cell dimensions a = 5.1240(12) ?, b = 7.0453(17) ?, c = 14.535(4) ?, α = 83.182(3)°, β = 89.212(3)°, γ = 68.956(3)°, V = 1486.0(2) ?3, Z = 1, D calcd = 1.436 Mg m−3 and F(000) = 222. The atoms of the stilbene moiety are nearly coplanar, and the dihedral angle between ring (C2–C7) and ring (C10–C15) is 9.0°. The O–H⋯O hydrogen bonding interactions link the molecules into a complicated 3D framework. 相似文献16.
Abstract
The reaction of tetra-n-butylammonium-octachloridodirhenate(III), (Bu4N)2[Re2Cl8], with molten 2-oxobutanoic acid Et(CO)CO2H at 75 °C afforded pale-green tetra-n-butylammonium-hexachlorido-(2-oxobutanoato)-dirhenate(III), (Bu4N)[Re2(O2C(CO)Et)Cl6]. Slow evaporation of a solution in CHCl3 yielded shiny, mint-green crystals of the dirhenate complex. The X-ray crystal structure determination (monoclinic, P21/n, a = 11.6557(3) ?, b = 20.5382(5) ?, c = 13.9281(3) ?, β = 112.508(1)°, Z = 4) revealed the presence of [Re2(O2C(CO)Et)Cl6]− anions and tetra-n-butylammonium cations. The central [Re2]6+ core with a Re≣Re quadruple bond of 2.2263(3) ? length is μ2-bridged by one 2-oxobutanoato ligand and additionally coordinated by six chlorido ligands. Each dirhenate unit is linked via two Re···Cl contacts to dimeric, centrosymmetric entities of the constitution {[Re2(O2C(CO)Et)Cl6]2}2−. In the crystal, these dimers of dinuclear complexes are separated from each other by the bulky tetra-n-butylammonium cations. 相似文献17.
Latifa Mouni Mehmet Akkurt S. Ö. Yıldırım Taibi Ben Hadda Zahid H. Chohan 《Journal of chemical crystallography》2010,40(2):169-172
Abstract
The title copper complex, Cu[CH3CO–CH=C(CH3)N(CH2–CH2)N(CH3)C=CHCO CH3], has been synthesized by the reaction of ligand, 4-[2-(1-methyl-3-oxo-but-1-enylamino)-ethylamino]-pent-3-en-2-one (ONNO) and copper chloride. The structure of the synthesized complex was determined by IR, NMR, mass spectroscopic data and X-ray crystallography. The structure was solved in monoclinic, space group P21/n with a = 10.971 (4), b = 8.988 (3), c = 12.830 (5) ?, β = 93.512 (5), V = 1,262.7 (6) ?3, Z = 4 and with R int = 0.047. The geometry around the copper atom displays a distorted square-planner structure by coordinating with two oxygen atoms from carbonyl moiety and two nitrogen heteroatom from the central moiety of the ligands and thus established two 6-membered rings and one 5-membered ring. The two nitrogen atoms form two anionic–cationic bonds to complete the coordination sphere around the copper metal atom. 相似文献18.
Fatma Aydın Hüseyin Ünver Doğan Aykaç Nazan Ocak İskeleli 《Journal of chemical crystallography》2010,40(12):1082-1086
Abstract
4-(3-Benzoylthioureido)benzoic acid has been synthesized from the reaction of 4-aminobenzoic acid with benzoyl isothiocyanate. The title compound has been characterized by elemental analysis, MS, FT-IR, 1H-NMR, 13C-NMR and UV–Visible techniques. The structure of the compound has also been examined crystallographically. The title compound crystallizes in the triclinic space group P-1 with a = 3.969(1), b = 13.039(1), c = 13.504(1) ?, α = 96.50(1)°, β = 92.25(1)°, γ = 94.94(1), V = 691.0(1) ?3 and D x = 1.444 g cm−3, respectively. The crystal structure has been solved by direct methods and refined by full-matrix least squares and found R 1 = 0.031 and wR 2 = 0.081 for 2909 observed reflections [I > 2σ(I)]. 相似文献19.
Bhargab Guhathakurta Chiranjan Biswas Jnan Prakash Naskar Liping Lu Miaoli Zhu 《Journal of chemical crystallography》2011,41(11):1694-1699
Abstract
Butane-2,3-dione bis(2′-pyridylhydrazone) (BDBPH), a Schiff-base condensate, was synthesized by 1:2 mol ratio condensation of butane-2,3-dione with 2-hydrazino pyridine in dehydrated methanol. BDBPH has been characterised by C, H and N microanalyses, FT-IR, 1H NMR and UV–Vis spectra. Reaction of 1:1 stoichiometric proportion of BDBPH with copper(II)perchlorate hexahydrate in methanol affords a mononuclear copper(II) complex, [Cu(BDBPH)(ClO4)2] (1). 1 crystallizes in the monoclinic space group P [`1] \overline{1} with a = 8.4230(2), b = 9.7869(3), c = 12.3508(3) ?, α = 103.784(2), β = 90.900(2), γ = 94.906(2)°, V = 984.51(5) ?3 and Z = 2. The copper(II) compound is octahedral and one-electron paramagnetic. Bond Valence Sum (BVS) model calculation was also performed to assign the oxidation number of the copper center. 相似文献20.