《结构化学》简介

<正>《结构化学》是由中国科学院主管,中国化学会、中国科学院福建物质结构研究所主办的学术性期刊。1982年由我国著名化学家卢嘉锡院士创办并担任主编,现任主编是著名化学家吴新涛院士。《结构化学》主要报道晶体学,量子化学,药物、材料和催化剂等领域物质性     

Synthesis, Crystal Structure and Antitumor Activity of （E）-4-tert-Butyl-N-（2,4-dichlorobenzylidene）-5-（1,2,4-triazol-1-yl）-thiazol-2-amine

The title compound (E)-4-tert-butyl-N-(2,4-dichlorobenzylidene)-5-(1,2,4-triazol-1-yl)-thiazol-2-amine was synthesized by the reaction of 4-tert-butyl-5-(1,2,4-triazol-1-yl)-thiazol-2-amine with 2,4-dichlorobenzaldehyde, and its crystal structure was determined by singlecrystal X-ray diffraction. The crystal belongs to the triclinic system, space group P1 with a = 7.9748(4), b = 10.1803(5), c = 11.4603(6), α = 102.882(1), β = 100.253(1), γ = 104.457(1)°, V = 850.95(7)3, Z = 2, F(000) = 392, C16H15Cl2N5S, Mr = 380.29, Dc = 1.484 g/cm3, S = 1.095, μ = 0.512 mm-1, the final R = 0.0301 and wR = 0.0965 for 3334 observed reflections (I 2σ(I)). The preliminary antitumor activity shows that for the title compound the IC50 of Hela is 0.175 μmol/mL and that of Bel7402 is 0.156 μmol/mL.     

Synthesis,and Experimental and Theoretical Characterization of 3-（4-（Dimethylamino） benzylidene）-l,5-dioxaspiro [5.5] Undecane-2,4-dione

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.     

《化学分析计量》投稿须知

正《化学分析计量》由中国兵器工业集团第五三研究所主办,是全国性分析测试、化学计量专业技术刊物,中国科技核心期刊,中国学术期刊综合评价数据库统计源期刊,中国仪器仪表学会分析仪器分会会刊,中国石油和化工行业优秀期刊,中国兵器工业优秀期刊,华东地区优秀期刊,入选美国CA千种表。国内统一刊号:CN 37-1315/O6,国际标准刊号:ISSN 1008-6145。双月刊,大16开本。单月20日出版。     

Crystal Structure of 2-Amino-5,10-dioxo-4-aryl-5,10-dihydro-4H-naphtho [2,3-b]pyran-3-carboxylic Acid Ethyl Ester

The title compounds have been synthesized via a three-component reaction and their structures were characterized by IR, ^1H NMR, ^13C NMR and X-ray single-crystal diffraction. The crystal of compound 4a belongs to monoclinic, space group P121/c1 with a = 8.575（3）, b = 9.590（3）, c = 21.431（6）A, β = 91.172（3）°, V = 1762.1（9）A^3, Mr = 393.36, Z = 4, Dc= 1.483 g/cm^3, μ（MoKα） = 0.113 mm^-1, F（000） = 816, the final R = 0.0366 and wR = 0.0941. The crystal of compound 4b is of triclinic, space group P-1 with a = 8.6420（17）, b = 9.761（2）, c = 11.132（2） A, α = 97.51（3）, β = 97.86（3）, γ = 92.85（3）°, V = 920.1（3） A^3, Mr = 393.36, Z = 2, Dc = 1.420 g/cm^3, μ（MoKα） = 0.108 mm^-1, F（000） = 408, the final R = 0.0612 and wR = 0.1781. In each molecular structure, the naphthalene rings and pyran rings are almost coplanar with the latter in an envelope conformation. The rings formed by the N-H…O intramolecular hydrogen bonds are almost planar in these compounds. Their crystal packing is stabilized by intermolecular hydrogen bonds together with C-H…π and π-π stacking interactions.     

Synthesis,Crystal Structure and Quantum Chemical Study of the Ladder Organotin Compound {[（C6H5CH2）2Sn]2（O）（Cl2）}2

The title compound {[（C6H5CH2）2Sn]2（O）（Cl2）}2 has been synthesized by the reaction of bisbenzyltin dichloride with NaOH dilute solution, and its structure was determined by X-ray diffraction. The crystal belongs to monoclinic, space group C2/c, with a = 2.5081（17）, b = 1.0089（7）, c = 2.0909（14） nm, β = 94.267（8）°, V= 5.276（6） nm^3, Z = 4, De= 1.734 g/cm^3,μ（MoKa） = 21.55 cm^-1, F（000） = 2704, R = 0.0398 and Rw = 0.1024. According to structural analysis, the tin atom adopts a distorted five-coordinate trigonal bipyramidal geometry, and the ladder-like structure is shaped by one planar four-membered Sn2O2 ring together with two planar four-membered Sn2OCl rings.     

Synthesis and Crystal Structure Analysis of 4-Dibenzaldehydeamino-4H-1,2,4-triazole Diacetate

The new title compound 4-dibenzaldehydeamino-4H-1,2,4-triazole diacetate （C16H18N8O4,Mr = 386.38） has been prepared and its crystal structure was determined by single- crystal X-ray diffraction. The crystal is of monoclinic,space group P21/n with a = 8.1371（17）,b = 7.1237（12）,c = 16.325 （2）A,β = 100.366（2）°,V = 930.9（3） A^3,Z = 2,Dc = 1.378,F（000） = 404,μ = 0.104 mm^-1,MoKa radiation （λ = 0.71073 ）,R = 0.0307 and wR = 0.1196 for 4632 observed reflections with I 〉 2σ（I）. X-ray diffraction analysis reveals that the molecule is not flat and the crystal structure is stabilized mainly by van der Waals interactions.     

Synthesis and Crystal Structure of a New Penta-coordinated Cu（II） Complex： Cu（C17H13F3O3）2·CsH5N

A new copper（II） complex 3, Cu（C17H13F3O3）2·C5H5N, has been synthesized and characterized by single-crystal X-ray diffraction. It crystallizes in monoclinic, space group C2/c with a = 17.8511（7）, b = 17.4136（7）, c = 13.9425（7） A, β = 124.4830（10）°, V = 3572.5（3） A^3, Z = 4, C39H29CuF6NO6, Mr = 785.17,/7（000） = 1604, T = 292（2） K, Dc = 1.460 g/cm^3 and p = 0.691 mm^-1. The structure was refined to R = 0.0477 and wR = 0.1110 for 2935 observed reflections with I 〉 2σ（I）. For the title compound, X-ray analysis reveals that the copper（II） is penta-coordinated by four oxygen atoms from the corresponding 1-（4-（benzyloxy）phenyl）-4,4,4-trifluorobutane-1,3-dione ligands and one nitrogen atom of pyridine, forming a distorted square pyramidal geometry. It is found that the trifluoromethyl group, F（1）/F（1＇）, F（2）/F（2＇） and F（3）/F（3＇））, is disordered over two orientations in an approximate 3：1 ratio.     

Synthesis and Crystal Structure of a N,N,N＇-tri（2-hydroxy-5-methylbenzyl）-l,2-ethanediamine

An aminophenol ligand, N,N,N＇-tri（2-hydroxy-5-methylbenzyl）-l,2-ethanediamine, was prepared through the Marmich reaction, and structurally characterized by NMR, IR, MS and single-crystal X-ray diffract...     

Synthesis,Crystal Structure and Photoluminescent Property of a New Ca(Ⅱ) Compound Constructed from 5-Oxyacetateisophthalic Acid

A new coordination polymer, namely [Ca(HOABDC)]n(1, H3 OABDC = 5-oxyacetateisophthalic acid), has been synthesized through hydrothermal reactions of Ca(NO3)2 and H3 OABDC. The title compound crystallizes in monoclinic, space group P21/c with a = 4.3043(2), b = 21.4959(11), c = 10.7450(6) A, β = 91.411(5)o, V = 993.88(9)A3, C10H6O7 Ca, Mr = 278.23, Z = 4, Dc = 1.859 g/cm3, F(000) = 560, μ = 0.659 mm-1, the final R = 0.0328 and wR = 0.0670 for 1469 observed reflections(I 2A(I)). Single-crystal X-ray structural analysis reveals that compound 1 features 1D Ca(Ⅱ)-carboxylate chain-shaped subunits, which are further connected together via HOABDC2- ligands into a 3D(6,6)-connected nia-type hybrid framework. Moreover, the luminescent property and thermal stability of 1 were also investigated.