Synthesis, Crystal Structure and Spectrometry Study of Chiral N-Ethyl-N''''-(2'''',3'''',4'''',6''''-tetra-O-acetyl-β-D-glycosyl)-thiocarbamide

1INTRODUCTIONManynomadicsugarsperformimportantbio-logicalfunctions[1].Theycancontrolvariousgeneexpressionstoadjusttheupgrowth,developmentandreactionoforgans[2].Glycosylisothiocyanateshavebeenwidelyusedasvaluableintermediatesinthesynthesisofglycosylderivatives[3].Theiso-thiocyanatesandglycosylisothiocyanateshavebeenthefocusofsyntheticattentionduringrecentyearsbecauseoftheirpotentialpharmacologicalproperties[4].Theyhavealsoattractedconsiderableinterestduetotheanti-HIVactivityshownby1-deoxy…     

Synthesis and Crystal Structure of 2-Amino-4- chloro-5-（4-methylbenzyl）-6-methylpyrimidine

The title compound 2-amino-4-chloro-5-(4-methylbenzyl)-6-methylpyrimidine (C26H28Cl2N6, Mr = 495.44) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis. The crystal belongs to monoclinic, space group P21/c with a = 14.892(7), b = 6.129(3), c = 14.889(7) , β = 109.795(8)°, V = 1278.7(10) 3, Z = 2, F(000) = 520, Dc = 1.287 g/cm3, μ = 0.280 mm-1, the final R = 0.0577 and wR = 0.1589 for 1357 observed reflections with I > 2σ(I). A total of 6091 reflections were collected, of which 2257 were independent (Rint = 0.033). The X-ray analysis reveals that the chlorine atom and methyl of the title compound are disordered.     

Synthesis and Crystal Structure of O-Ethyl-N-（2,3,4-tri-O-acetyl-β-D-xylopyranosyl）-thiocarbamate

The crystal and molecular structures of O-ethyl-N-(2,3,4-tri-O-acetyl-p-D-xylopyranosyl)-thiocarbamate were determined by X-ray crystallography. It crystallizes in the orthorhombic system with space group P2(1)2(1)2(1), lattice parameters a=0.90636(18) nm, b=0.94716(19) nm, c=2.1855(4) nm, V=1. 8762 (7) nm3, and Z=4. All the substituents are in equatorial positions. There are four intramolecular interactions, each forming a five-membered ring. The molecules are linked by interactions to form three-dimensional framework. Atoms O6 and O8 show positional disorder.     

Synthesis and Crystal Structure of 4-（4,6-dimethoxyl -pyrimidin-2-yl）-3-thiourea Carboxylic Acid Methyl Ester

1 INTRODUCTION Pyrimidinyl thioureas have been studied for many years because of their broad antibiosis and sterilibza- tion properties. Recent years’ study shows that pyri- midinyl thioureas not only can be used to kill insects and adjust plant growth, but also have anti-viral ac- tivities[1, 2]. From our early quantum study on these compounds, we find that they have several active cen- ters and can form polyligand complexes with metals easily[3]. These complexes are widely used as ant…     

N-（2-氟苯甲酰基）-N′-4-甲基苯基硫脲的结构和构型研究

合成了未见报道的N ( 2 氟苯甲酰基 ) N′ 4 甲基苯基硫脲 (FBTT) ,并测定了其晶体结构 .晶体属三斜晶系 ,空间群P1— ,a =0 8413 ( 5 )nm ,b =0 95 3 2 ( 5 )nm ,c =0 992 7( 6)nm ,α =66 2 4( 2 )° ,β =85 40 ( 2 )° ,γ =72 2 7( 2 )° ,V =0 693 2 ( 7)nm3 ,Z =2 .利用量子化学密度泛函理论 ,以步长为 3 0°旋转扭角θ[N( 2 )—C( 14 )—N( 1)—H( 12 ) ]得势能曲线 .优化的最稳定的构型与得到的晶体结构一致 .讨论了分子的构型 ,估算了氢键的键能     

Synthesis, Crystal Structure and Antibacterial Activities of 3-[（2-Hydroxy-4-diethylamino-phenyl）methylenehydrazinocarbonyl]-4-hydroxy-6-methyl-2（1H）-pyridinones

1 INTRODUCTION Recently, compounds containing pyrazole, imida- zole, triazole (including benzotriazole), pyridine, tetrazole and indole have attracted much interest because of their fungicidal activity, plant-growth regulating activity and antibacterial activity[1～3]. Schiff bases also constitute a good type of biolo- gically active substructures[4～7]. Studies of pyri- dine Schiff base-type fungicides have been repor- ted[8]. However, some structures of pyridine com- pounds containing h…     

Synthesis and Crystal Structure of Ethyl 1-（2-bromoethyl）-3-（4-meth-oxyphenyl）-1H-pyrazole-5-carboxylate

The title compound ethyl 1-(2-bromoethyl)-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate 1 has been synthesized and structurally characterized by single-crystal X-ray diffraction.The crystal is of monoclinic(C15H17BrN2O3,Mr = 353.22),space group C21 with a = 24.691(7),b = 6.7678(17),c = 17.884(5) ,β = 97.184(5)o,V = 2965.1(13) 3,Z = 8,Dc = 1.583 g.cm-3,F(000) = 1440,μ = 2.784 mm-1,the final R = 0.0260 and wR = 0.0596 for 2684 observed reflections with I > 2σ(I).All the carbon atoms in the molecule are nearly coplanar except C(15),with a large conjugated system among the carbonyl group,pyrazole ring and the benzene ring.Three non-classical intermolecular hydrogen bonds help to stabilize the crystal lattice.The regioselectivity was rationalized based on the coordination of potassium ion with the N-anion and the carbonyl oxygen atom.     

Synthesis and Crystal Structure of 2-tert-Butyl-5-（4-tert-butylbenzylthio）- 4-chloropyridazin-3 （2H） -one

IntroductionPyridazinone compounds show widespread biologi-cal activities[1—3], many of them have been developedand used as fungicides and acaricides[4,5]. Pyridaben isa novel pyridazinone derivative that shows acaricide andinsecticide properties and was…     

Synthesis and Crystal Structure of 3-（2-Hydroxy-phenyl）-5-（2-methylphenyl）-6-thoxycarbonyl-cyclohexen-2-one

1 INTRODUCTION The molecular assembly of one- or multi-dimen-sional aggregation by hydrogen bonds is now an im-portant subject of supramolecular chemistry and crys-tal engineering[1, . Supramolecular structures formed 2]via intermolecular hydrogen bonds X–H…X or C–H…X (X = O, Cl, N, et al.) are very common inorganic compounds[3~12], and they generally possessdifferent properties due to these hydrogen bonds. Concerning about the spectra of benzene-contai-ning…     

Synthesis and Crystal Structure of 5-N-i-Propyl-2- （ 2＇ -nitrobenzenesulfonyl） -glutamine

The title compound, 5-N-i-propyl-2-(2′-nitrobenzenesulfonyl)-glutamine, was synthesized and its structure was confirmed by IR, MS, ¹H NMR, and elemental analysis. The single crystal structure of the title compound was determined by X-ray diffraction. The crystal belongs to Monoclinic, space group P2 (1), with a = 0.69281(11) nm, b = 0.76508(12), c = 1.5843(3) nm, = 90°, β = 90.941(3)°, γ = 90°, V = 0.8397(2) nm³, Z = 2, D_c = 1.477 g/cm³, μ = 0.236 mm^-1, F(000) = 392, R = 0.0297, and wR = 0.0664.     

Synthesis, Crystal Structure and AbsoluteConfiguration of （＋）-O-Phenyl Cyclophosphorodiamidate

The title compound, ( )-O-phenyl cyclophosphorodiamidate (C28H33N202P, Mr=460.53), has been synthesized and characterized by 31p NMR, 1H NMR and elemental analysis. X-ray diffraction analysis at 273(2) K indicates that it belongs to orthorhombic system, space group P212121 with a=11.518(4), b=13.449(4), c=16.539(5)A, V=2562(1)A3, Z=4, Dc=1.194g/cm3, F(000)=984 and μ(MoKα)=0.134mm-l. The structure parameters were refined by full-matrix least-squares on F2 to R=0.0459 and wR=0.0640. The flack χ parameter is 0.03(10), and the absolute configuration of the phosphorus atom in the title compound is S.     

Synthesis and Crystal Structure of Bi（2-nitrilethyl）aminoacetonitrile

1INTRODUCTIONTheresearchonorganicpolyaminesiscur-rentlyofgreatinterestbecauseoftheirpotentialapplicationsasusefulorganicligands,inwhichtheaminenitrogenatomshavestrongcoordinationabilitytothetransitionmetalions.Theirtransitionmetalcomplexesplayanexcellentr…     

Synthesis and Crystal Structure of 4-（4-Bromophenyl）- 3,4-dihydro-6-methyl quinolin-2（1H）-one

The title compound (C16H14BrNO) has been synthesized by the reaction of p-tolylamine, Meldrum’s acid and 4-bromo-benzaldehyde, and its structure was characterized by IR, 1H NMR and X-ray single-crystal diffraction. The crystal belongs to monoclinic, space group P21/n with a = 7.6850(11), b = 8.3004(11), c = 21.301(3) , β = 95.110(2)°, V = 1353.4(3) 3, Mr = 316.19, Z = 4, Dc = 1.552 g/cm3, μ(MoKα) = 3.028 mm-1, F(000) = 640, the final R = 0.0345 and wR = 0.0768. X-ray analysis reveals that the atoms of C(1), C(2), C(3), C(4), C(5) and N(1) form a six-membered ring of boat conformation.     

Crystal Structure of Chiral Acetato-bridged Binuclear Cyclopalladated complex[Pd（μ-O2CM3）（S-C6H4CHMeNH2）]2

Reaction of (S)-α-methylbenzylamine with Pd(OAc)2 in anhydrous HOAc produced the chiral complex[Pd(μ-O2CMe)(S-C6H4CHMeNH2)]2.(1).The complex was characterized by 1H NMR spectroscopy,elemental analysis and a single-crystal Xray analysis.The X-ray crystal structure analysis revealed that complex 1 has four isomers:two outer and two inner isomers.     

Synthesis and Crystal Structure of （S）-Ethyl-2-（2-methoxy-phenylsulfenamido）-3-（1H-indol-3-yl）propanoate

With an aim to discover novel AHAS inhibitors,the title compound (S)-ethyl-2(2-methoxy-phenylsulfenamido)-3-(1H-indol-3-yl)propanoate (C 21 H 22 N 2 O 4 S,M r=398.47) has been synthesized and its crystal structure was determined by single-crystal X-ray diffraction analysis.The crystal belongs to orthorhombic,space group P2 1 2 1 2 1 with a=8.078(2),b=12.824(4),c=18.788(6),V=1946.2(10) 3,Z=4,F(000)=840,D c=1.360 mg/m 3,μ=0.197 mm-1,the final R=0.0433 and wR=0.1035 for 3075 observed reflections with I > 2σ(Ⅰ).The absolute structure Flack parameter X of this compound is 0.00(8).A total of 14375 reflections were collected,of which 3431 were independent (R int=0.0437).X-ray analysis reveals that the crystal structure involves two intermolecular N-H···O and one N-H···S intermolecular hydrogen bonds with the neighboring molecules.The crystal structure was compared with our previously reported (S)-methyl 2-(4-R-phenylsulfonamido)-3-(1H-indol-3-yl)propanoate (R=H(1) and Cl(2)),which provided some useful information of these compounds.