共查询到20条相似文献,搜索用时 31 毫秒
1.
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2.
Ling-Wei Xue Yong-Jun Han Gan-Qing Zhao Yun-Xiao Feng 《Journal of chemical crystallography》2011,41(11):1599-1603
Abstract
A new hydrazone derivative, N′-(5-bromo-2-hydroxybenzylidene)-2-fluorobenzohydrazide (BFBH), has been prepared and crystallized from absolute methanol and 95% ethanol, respectively, yielding unsolvated and monohydrate forms of the compound, viz. BFBH (1) and BFBH·H2O (2). The two forms of the compound were characterized by elemental analysis, IR spectra, 1HNMR spectra, and X-ray single crystal structural determination. The unsolvated form of the compound crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 6.879(1) ?, b = 28.911(2) ?, c = 8.724(1) ?, β = 127.685(2)o, V = 1373.1(3) Ǻ3, Z = 4, R 1 = 0.0569, and wR 2 = 0.1352. The monohydrate forms of the compound crystallizes in the monoclinic space group P21/c with unit cell dimensions a = 14.873(3) ?, b = 7.265(1) ?, c = 13.043(2) ?, β = 96.281(2)o, V = 1400.9(4) Ǻ3, Z = 4, R 1 = 0.0402, and wR 2 = 0.0890. The two structures are similar to each other, except for the presence of a water molecule in (2). 相似文献3.
Xi-Shou Huang Li-Sheng Wang Yong Yin Wan-Mei Li Man Duan Wei Ran Hai-Liang Zhu 《Journal of chemical crystallography》2011,41(9):1360-1364
Abstract
A secnidazole derivative, 1-(2-chloropropyl)-2-methyl-5-nitro-1H-imidazole (1), was synthesized and its single crystals were successfully grown in the mixture of ethanol/chloroform (3:1) by slow evaporation at room temperature. Its structure was confirmed by 1H NMR, 13C NMR, mass spectra, elemental analyses and X-ray single crystal diffraction. Crystal structure analysis revealed that 1 crystallized in the triclinic, space group P [`1] \overline{1} with the following unit cell parameters: a = 6.5339(7) Ǻ, b = 7.5487(8) Ǻ, c = 9.7238(10) Ǻ, α = 92.894°(2), β = 96.165(2)°, γ = 102.710°(2), V = 463.78(8) ?3, Z = 2. Furthermore, this compound exhibited better anti-urease activity than secnidazole and acetyl-hydroxy acid when evaluated for antimicrobial activity against Helicobacter pylori. 相似文献4.
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5.
Aliakbar Dehno Khalaji Karla Fejfarova Michal Dusek 《Journal of chemical crystallography》2012,42(3):263-266
Abstract
New Schiff base compound bis[(2,3,4-trimethoxy-benzylidenepropylideneamino)phenyl]-ether (1) was synthesized and characterized by elemental analyses (CHN), FT-IR and 1H-NMR spectroscopy and single-crystal X-ray diffraction. The title compound 1 crystallizes in triclinic system, space group P-1, with a = 6.8255(4) Å, b = 10.4346(4) Å, c = 19.4166(8) Å, α = 86.588(3)°, β = 85.019(4)°, γ = 89.042(4)°, V = 1375.12(11) Å3 and Z = 2. It displays a trans configuration about the C=N double bonds. 相似文献6.
Abstract
The title compound, a salt of C15H13N4 2+2Cl−, was synthesized and determined by X-ray crystallography. It crystallizes in the orthorhombic system, space group Pbcn, with lattice parameters a = 9.973(2) ?, b = 9.5012(19) ?, c = 15.574(3) ?, V = 1475.8(5) ?3, Z = 4, C15H13Cl2N4, Mr = 320.19, Dc = 1.441 g/cm3. In the crystal structure, the Cl− anion interact with the same benzimidzaole through two kinds of hydrogen bonds forming a 1D hydrogen-bonded chain, two 1D hydrogen-bonded chain cross with each other and form 2D layer structure. The EA, UV, IR and TG-DTG were studied and the possible structures of the title compound were speculated. Moreover, the fluorescence of the title compound was studied. The results reveal that it can emit purple fluorescence in DMF solvent. 相似文献7.
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8.
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9.
Jian Li 《Journal of chemical crystallography》2010,40(5):428-431
Abstract
The compound N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid (C14H10N2O7, M r = 318) was synthesized and its structure was characterized by elemental analysis, 1H NMR and IR spectra. The single crystal of the title compound (C14H14N2O9, M r = 354.27) was cultured and its structure was determined by single crystal X-ray diffraction. The crystal belongs to monoclinic system, space group P21/c with a = 14.3859(19), b = 12.5835(18), c = 8.6934(15) ?, β = 102.824(2)°, V = 1534.5(4) ?3, Z = 4, D c = 1.534 g cm−3, μ(Mo Kα) = 0.131 mm−1, F(000) = 736. The final refinement gave R = 0.0652, wR(F 2) = 0.1239 for 2,703 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the asymmetric unit of the title compound contains one N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid molecule and two water molecules. One of the two water molecules is disordered. The phthalimide group is essentially planar. The crystal structure of the title compound is stabilized by N–H…O and O–H…O hydrogen bonds interactions. The compound N-(N-acetic acid-yl-phthalimide-5-yl) maleamic acid possesses moderate antibacterial activity. 相似文献10.
Zahid H. Chohan Hazoor A. Shad Loic Toupet Taibi Ben Hadda Mehmet Akkurt 《Journal of chemical crystallography》2011,41(2):159-162
Abstract
The title compound (3), C17H14BrN3O4S, is a Schiff base compound of 5-bromosalicylaldehyde (1) and sulfamethoxazole (2). The structure of (3) was determined by spectral (IR, 1H and 13C NMR), elemental analyses and X-ray diffraction data. Compound (3) crystallizes in the monoclinic space group C2/c, with a = 31.936(3), b = 6.2571(5), c = 16.903(1) ?, β = 94.867(8), V = 3365.5(5) ?3, Z = 8. In the molecule of compound (3), the molecule is bent at the S atom with a C–SO2–NH–C torsion angle of −86.3(3)°. Pairs of molecules, related by inversion centres, form intermolecular N–H···N hydrogen bonds to produce a dimer. An intramolecular phenolic O–H···N hydrogen bond is also formed. Intermolecular hydrogen bonding and π–π stacking hold the molecules together. The average distance between stacked benzene ring planes is 3.625(2) ?. 相似文献11.
Yue-Fei Bai Lei Yuan Yu Chen Li-Juan Wang Chao Wang Tie-Min Sun 《Journal of chemical crystallography》2012,42(4):318-322
Abstract
The title compound, C25H21BrN2O3, was synthesized and structurally characterized by elemental analysis, IR, MS, 1H NMR and single crystal X-ray diffraction. The crystal is of orthorhombic system, space group Pbca with a = 11.706(2) ?, b = 18.038(4) ?, c = 20.369(4) ?, α = 90.00°, β = 90.00°, γ = 90.00°, V = 4301.0(15) ?3, Z = 8, Dc = 1.474 g/cm3, F (000) = 1952.0, μ(MoKα) = 1.941 mm−1, the final R 1 = 0.0670 and wR 2 = 0.2319 for reflections with I > 2σ(I). The crystal structure is stabilized by un-classical hydrogen-bonding C–H···O forming a three-dimensional network. The optimized geometric bond lengths and bond angles obtained by using density functional theory have been compared with X-ray diffraction values. In addition, the preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity. 相似文献12.
Jnan Prakash Naskar Chiranjan Biswas Liping Lu Miaoli Zhu 《Journal of chemical crystallography》2011,41(4):502-507
Abstract
Schiff-base condensation of a equimolar proportion of diacetyl-monoxime monohydrazone and 1-methylimidazole-2-carboxaldehyde in methanol gives rise to the imidazole azine, 3-(1-methylimidazol-2-yl)methylenehydrazonobutan-2-one oxime(HL). Reaction of 1:1 stoichiometric proportion of HL with copper(II)perchlorate hexahydrate in methanol yields a dimeric oximato bridged copper compound, [Cu2L2(H2O)2](ClO4)2 (1). The compound is characterized by C, H and N analyses, FT-IR, ESI–MS, conductivity measurement, UV–Vis spectra and X-ray single crystal diffraction. The title compound (1) crystallizes in the monoclinic space group P21/c with a = 6.8533 (8), b = 18.413 (2), c = 11.7399 (14) ?, β = 93.685 (2)°, V = 1478.4 (3) ?3 and Z = 2. The geometry around each copper center is distorted square pyramidal. The copper(II) dimer shows antiferromagnetic interaction mediated by symmetric disposition of oximato groups. 相似文献13.
Katayoun Marjani Mohsen Mousavi Fatemeh Namazian 《Journal of chemical crystallography》2011,41(10):1451-1455
Abstract
The crystal structure of amino containing Schiff base, N-(2-pyridylmethylene)benzene-1,4-diamine, was determined via X-ray diffraction analysis. The title compound crystallizes in orthorhombic system, space group Pc2 1 n, with unit cell dimensions a = 5.8945(6), b = 11.9233 (10), c = 14.5356 (16) ?, V = 1021.59 (18) ?3, Z = 4. The molecules are linked by intermolecular N–H···N hydrogen bonds to form supramolecular sheets along with the bc crystallographic plane. The crystal structure is further stabilized by C–H···π stacking interactions. 相似文献14.
I. Meskini L. Toupet M. Daoudi A. Kerbal M. Akkurt Z. H. Chohan T. Ben Hadda 《Journal of chemical crystallography》2010,40(10):812-815
Abstract
The titled new functionalized ligand of type 2-[(phenyl)-(3,5-dimethyl-pyrazol-1-yl)-methyl]-malonic acid diethyl ester (4) is prepared in good yield through condensation of 3,5-dimethyl-pyrazole, with 2-arylidene-malonic acid diethyl esters 3. The structure of 4 was determined by spectral (IR, 1H and 13C NMR), elemental analyses and X-ray diffraction data. The title compound (4) crystallizes in the monoclinic space group P21/a, with a = 7.9253 (2), b = 17.1299 (5), c = 13.4522 (4) ?, β = 90.220 (2)°, V = 1,826.25 (9) ?3, Z = 4 and with R int = 0.021. The molecular conformation shows two possible pockets ready to coordinate two metal atoms. The crystal structure of (4) is stabilized by inter-molecular C–H⋯O and C–H⋯N hydrogen bonding. 相似文献15.
Gholamhossein Mohammadnezhad Mostafa M. Amini Hamid Reza Khavasi 《Journal of chemical crystallography》2011,41(8):1224-1227
Abstract
A new magnesium alkoxide which posses centrosymmetric tetranuclear structure derived from 1-methoxy-2-propanol, a functionalized alcohol containing asymmetric carbon. X-ray analysis of single crystal shows an open dicubane-like structure with triple-bridging alkoxo groups between alternating five- and six-coordinated magnesium atoms. There are six alkoxo bridging groups in which two of them bridge three metal centers and the other four bridge two. All of the etheric-oxygens are coordinated to magnesium and provide a rigid structure. Two chlorine atoms are bonded to five-coordinated magnesium. This compound crystallizes in the monoclinic system with a = 10.040(6) Ǻ, b = 14.004(9) Ǻ, c = 15.344(5) Ǻ, β = 95.55(9)˚, Z = 2 and V = 2147 Ǻ3 in the space group of P21/n. 相似文献16.
Bhargab Guhathakurta Chiranjan Biswas Jnan Prakash Naskar Liping Lu Miaoli Zhu 《Journal of chemical crystallography》2011,41(9):1355-1359
Abstract
Schiff-base condensation of an equimolar proportion of diacetyl-monoxime and 2-hydrazino pyridine in methanol gives rise to 2-hydroxyimino-3-(2-hydrazonopyridyl)-butane (HL). The ligand has been characterised by FT-IR, 1H NMR and UV–Vis spectra. Reaction of 1:1 stoichiometric proportion of HL with Na2[PdCl4] in methanol affords a mononuclear palladium(II) compound, [PdLCl]·H2O (1). The compound is characterised by C, H and N analyses, FT-IR, conductivity measurement, UV–Vis spectra, thermal analysis and magnetic susceptibility measurement. The X-ray crystal structure of the title compound (1) has been determined. The compound crystalises in the triclinic space group P[`1] P\overline{1} with a = 7.3033(3), b = 9.4139(4), c = 9.4445(5) ?, α = 79.789(3), β = 68.285(2), γ = 77.978(3)o, V = 586.42(5) ?3 and Z = 2. Pd(II) is in ‘N3Cl’ coordination chromophore. The geometry around Pd(II) is square-planar. The compound is essentially diamagnetic. 相似文献17.
Nuray Şenyüz Çiğdem Yüksektepe Hümeyra Batı Nezihe Çalışkan Orhan Büyükgüngör 《Journal of chemical crystallography》2010,40(11):989-992
Abstract
The [μ-NO3-LCuLa(NO3)·(H2O)2]NO3 (I) complex has been prepared and characterized by single crystal X-ray diffraction properties. The title compound crystallizes in the monoclinic system, space group P 21/c, with a = 9.1699(4), b = 21.6796(8), c = 13.7068(6) ?, α = γ = 90o, β = 111.308(3)°, V = 2538.63 (18) ?3 and Z = 4. The unit cell contains four discrete the title compounds. The central region is occupied by CuII and LaIII ions which are brigged by two phenolato oxygen atoms of ligand. The intramolecular La–Cu distance is 3.5016 (3) Ǻ. The copper (II) ion is in a distorted square pyramidal geometry with the imino nitrogen atoms N1 and N2, and the phenolic oxygen atoms O2 and O3 forming the square base. The LaIII ion is deca coordinated. 相似文献18.
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19.
Jian Li Zu-Pei Liang Cheng-Yun Wang Xi-Shi Tai 《Journal of chemical crystallography》2009,39(9):638-641
Abstract The title compound N-(2,3,4-trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine (C18H21NO3, M
r = 299.36) was synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal
belongs to monoclinic, space group P21/n, with a = 7.2804(5), b = 8.5909(9), c = 26.117(3) ?, β = 92.056(2)°, V = 1,632.4(3) ?3, Z = 4, D
c = 1.218 g cm−3, λ = 0.71073 ?, μ(Mo Kα) = 0.083 mm−1, F(000) = 640. The final refinement gave R = 0.0497, wR(F
2) = 0.1157 for 2,879 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the dihedral angle between the two phenyl rings is 25.9 (2)°. The molecule adopts
a trans configuration about the central C=N functional bond. The crystal structure is stabilized by C–H…O hydrogen bonds and π–π stacking interactions. The title compound possesses moderate antibacterial activity.
Graphical Abstract The title compound N-(2,3,4-trimethoxy-6-methylbenzylidene)-2-methyl-benzenamine (C18H21NO3, M
r = 299.36) was synthesized and characterized by elemental analysis, IR spectra and single crystal X-ray diffraction. The crystal
belongs to monoclinic, space group P21/n, with a = 7.2804(5), b = 8.5909(9), c = 26.117(3) ?, β = 92.056(2)°, V = 1,632.4(3) ?3, Z = 4, D
c = 1.218 g cm−3, λ = 0.71073 ?, μ(Mo Kα) = 0.083 mm−1, F(000) = 640. The final refinement gave R = 0.0497, wR(F
2) = 0.1157 for 2,879 observed reflections with I > 2σ(I). X-ray diffraction analysis reveals that the dihedral angle between the two phenyl rings is 25.9 (2)°. The molecule adopts
a trans configuration about the central C=N functional bond. The crystal structure is stabilized by C–H…O hydrogen bonds and π–π stacking interactions. The title compound possesses moderate antibacterial activity.
相似文献
20.
Chunyi Liu Zuoxiang Wang Hailian Xiao Yan Lan Xiaomin Li Songpei Wang Jie Tang Zhengping Chen 《Journal of chemical crystallography》2009,39(12):881-884