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Synthesis and Crystal Structure of 2-Fluoro-4-methyl-3-oxo-4-aza-5α-androst-1-ene-17β-carboxylic Acid Methyl EsterAuthorJANG Yin-Zhi XIANG Zuo LIANG Da-Wei (Department of Applied Chemistry, Zhejiang Sci-Tech. University, Hangzhou 310018, China)AbstractThe title compound VII, 2-fluoro-4-methyl-3-oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid methyl ester (C21H30FNO3, Mr = 363.46), was prepared through a seven-step reaction from pregnenolone, and characterized by elemental and single-crystal X-ray diffraction analyses as well as IR, MS and 1H-NMR spectra. It is of monoclinic system, space group P21/c with a = 6.3882(7), b = 9.9033(11), c = 15.4925(17) , β = 91.923(2)°, V = 979.57(19) 3, Z = 2, Dc = 1.232 mg/m3, μ = 0.088 mm-1, F(000)= 392, R = 0.0465, wR = 0.0989 and λ(MoKα) = 0.71073 . The structure indicates that the four cycles (A: C(1)-C(2)-C(3)-N(1)-C(5)-C(10), B: C(5)-C(6)-C(7)- C(8)-C(9)-C(10), C: C(8)-C(14)-C(13)-C(12)-C(11)-C(9), D: C(14)-C(15)-C(16)-C(17)-C(13)) are in chairand trans-configurations. The results of crystal structure determination show that there exist weak intra-molecular hydrogen bonds, resulting in a two-dimensional supramolecular frame-work of the title compound.Keywordsfluoro-sterol, synthesis, crystal structure, supramolecule 相似文献
143.
The title compound,(Z)-methyl-3-methoxy-2-{2-[(4-(E-3-p-tolylacryloyl)phenoxy)-methyl]phenyl}acrylate,was synthesized and determined by X-ray single-crystal diffraction. The crystal belongs to the triclinic system,space group P1 with a = 8.0157(8),b = 12.5748(13),c = 13.3768(14) ,α = 64.770(2),β = 75.720 (2),γ = 89.784(2)°,μ = 0.085 mm-1,Mr = 442.49,V = 1174.1(2) 3,Z = 2,Dc = 1.252 g/cm3,F(000) = 468,T = 294(2) K,R = 0.0603 and wR = 0.1498 for 2644 observed reflections with I 2σ(I). X-ray diffraction analysis reveals that the single crystal contains strong non-classical hydrogen bonds. The preliminary bioassay showed that the title compound exhibits inhibitory activity against the Pseudoperoniospora cubensis and Rhizoctonia solani at the test concentration of 200 mg/L. 相似文献
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Gnanasekaran Rajalakshmi Poomani Kumaradhas Mahesh Padaki Arun M Isloor Chitrakara Hegede Balasubramanium Sridhar 《结构化学》2011,30(2):186-189
The title compound,C 12 N 2 O 4 H 14 (M r=250.3),crystallizes in triclinic P1 space group with a=7.7709(9),b=8.7534(11),c=9.6958(12),α=77.103(2),β=80.496(2),γ=86.726(2)o,V=633.9(1) 3,Z=2,F(000)=264,D c=1.311 Mg/m 3,μ(MoKα)=0.1 mm-1,the final R=0.056,and wR=0.15 for 2239 observed reflections (I > 2σ(Ⅰ)).The molecules in the crystal are linked through O-H···O type of hydrogen bonding interaction forming an infinite chainlike structure.The phenylhydrazone ring and oxobutanoate groups are almost planar.The keto hydrazo group adopts a Z-configuration in the molecule and the torsion angle is-177.6(2)°. 相似文献
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The title molecule, 3-(4-(dimethylamino)benzylidene)-l,5-dioxaspiro[5.5] unde- cane-2,4-dione (I), was synthesized and characterized by elemental analysis, IR, UV-vis spectra and X-ray diffraction analysis. The compound belongs to the triclinic system, space group Pi with a = 6.3640(6), b = 7.7404(8), c = 16.2890(18) A, α = 86.860(2), β = 85.837(2), γ = 79.6720(10)°, V = 786.60(14) A3, D, = 1.331 g/cm3, and F(000) = 336. Geometrical structure of the title compound was optimized by density functional theory (DFT) using B3LYP method with 6-31G** as the basis set. The vibrational frequencies were calculated by the DFT method and the results are consistent with the observed frequencies. The electronic absorption spectra were studied with the time- dependent density functional theory (TD-DFT), showing the calculation results in good agreement with the corresponding experimental data. 相似文献
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The title compound, CsH12NO4"2(H20) 1, was obtained by slow diffusion of cop- per sulfate solution into the solution of 1,4-N,N-bis[tri(hydroxy)methyl]terephthaldiamide in DMSO and characterized by elemental analysis and infrared spectra. The crystal of 1 crystallizes in the monoclinic space group P2Jc with a = 12.943(7), b = 6.446(3), c = 14.157(5) A, fl = 119.76(3), V = 1025.4(9)/3, Z = 2, C16H32N2OI2, Mr= 444.44, Dc= 1.439 g/cm3, F(000) = 476 and/(MoKa) = 0.123 mm"1. The final R = 0.0484 and wR = 0.1080 for 1776 observed reflections with 1〉 2r(/) and R = 0.0679 and wR = 0.1183 for all data. X-ray diffraction reveals that the (2D+ID) hydrogen bonds pillar the structure into an open 3D supramolecular framework with a pore along the b axis (approximate dimensions 5.9*10.5 /2), which is occupied by free water molecules. Photolu- minescent investigation reveals that the title compound displays an emission in the blue region. 相似文献
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KHAN Islam Ullah ARSHAD Muhammad Nadeem SAHIN Onur MUBASHAR-Ur-REHMAN Hafiz MUNIR Ayesha HUMAYUN Saba ASIRI Abdullah M 《结构化学》2013,(10):1465-1474
The title compounds, C12HIoN307SCI (I) and C15H27NO3S (II), crystallize in the monoclinic system, space group P21/c with a = 7.3995(1), b = 27.8489(6), c = 9.8246(2)/, fl = 131.349(1), V = 1519.82(5) A3, Z = 4, F(000) = 768, Rint = 0.033 and S = 1.03 for I, and in the orthorhombic system, space group Pbca with a = 8.6227(1), b = 16.1480(4), c = 23.8774(6)/, V= 3324.67(12) A3, Z = 8, F(000) = 1312, Rint = 0.024 and S = 1.04 for II. We have devised a convenient procedure for the synthesis of fused organic salts resulting from 1:1 proton-transfer, using an amine and a derivative ofbenzenesulfonic acid. The synthesized salts have a number of applications ranging from their consumption as eco-friendly solvents and catalysts in organic syntheses, to being used as efficient precursors for the production of sulfa drugs. Structures of compounds 3-chloroanilinium 2,4-dinitrobenzenesulfonate (CA-DNBS) and triethylaminium 2,4,6-trimethylbenzenesulfonate (TEA-TMBS) were determined by single-crystal X-ray diffraction studies and infrared spectroscopy. 相似文献
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The title compound 5,17-diformyl-11,23-di(tert-butyl)-25,26,27,28-tetrapropoxycalix[4]arene has been synthesized by selective formylation of 5,11,17,23-tetra(tert-butyl)25,26,27,28-tetrahydroxycalix[4]arene in three steps and characterized by1H NMR and X-ray single-crystal diffraction.The crystal belongs to the monoclinic system,space group C2/c with a = 25.760(3),b = 10.9952(10),c = 18.630(2),β = 119.985(4)°,V = 4570.4(9)3,Z = 4,Dc = 1.106 g/cm3,Mr = 761.01,F(000) = 1648,μ = 0.071 mm-1,MoKa radiation(λ = 0.71073),R = 0.0710 and wR = 0.2411 for 3234 observed reflections with I 2σ(I).X-ray analysis reveals that the title compound adopts a pinched cone conformation which leads to an open cavity.Intermolecular C–H O weak interactions link the molecules along the bc plane,which are effective in the stabilization of the crystal structure. 相似文献
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The title complex bis(2-acetylpyridine thiosemicarbazonato)-indium(iii) perchlo-rate hydrate has been synthesized by the reaction of 2-acetylpyridine thiosemicarbazide(L) with indium(iii) perchlorate,and its structure was characterized by elemental analysis,IR and single-crystal X-ray diffraction.The crystal of the title compound([In(C8H9N4S)2]ClO4·H2O) belongs to monoclinic,space group P21/c with a = 12.6438(18),b = 12.6259(18),c = 15.116(2) nm,β = 105.800(2)°,Z = 4,V = 2321.9(6) nm3,Mr = 618.79,Dc = 1.770 g/cm3,μ = 1.359 mm-1,F(000) = 1240,R = 0.0265 and wR = 0.0675.X-ray analysis indicates that various intriguing hydrogen patterns involving both the solvent intermedia and polyatomic counterions play crucial roles in the self-assembly of functional supramolecules. 相似文献