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1.
Methyl 3-(5-bromo-1-ethyl-1H-indole-3-carbonyl)aminopropionate has been syn-thesized by the acylation of 5-bromo-3-trichloroacetylindole with β-alanine methyl ester,followed by alkylation with ethyl iodide,in 82.6% yield.Its crystal structure was gotten and determined by X-ray diffraction method.The crystal is of monoclinic,space group P2 1 /c with a=11.7927(8),b=14.9342(8),c=9.0060(5),β=101.558(6)°,V=1553.93(16)3,Z=4,D c=1.510 g/cm 3,λ=0.71073,μ(MoKα)=2.656 mm-1,M r=353.22 and F(000)=720.The structure was refined to R=0.0401 and wR=0.0825 for 1704 observed reflections with I > 2σ(I).In the crystal structure,intermolecular N(2)-H(2)···O(1) hydrogen bond and weak intermolecular bonds (C(1)-H(1) O(1) and C(10)-H(10B) O(2)) are formed,and π-π stacking also exists. 相似文献
2.
A novel water cluster [Mn(phen)2·H2O·Cl]·p-FBA·3H2O (p-FBA = p-fluorobenzoic acid and phen = 1,10-phenanthroline) was synthesized by the hydrothermal reaction of MnCl2 with p-FBA and phen at 150 ℃ and characterized by elemental analysis,IR spectra and TG. Its crystal structure was determined by X-ray single-crystal diffraction study. The crystal belongs to the triclinic system,space group P1,with a = 10.5768(1),b = 11.5960(1),c = 12.9916(2) ,α = 101.816(2),β = 95.397(2),γ = 103.052(2)o,V = 1502.8(3) 3,Z = 2,Dc = 1.463 g/cm3,R = 0.0399 and wR = 0.0997. The crystal structure shows that the manganese(Ⅱ ) ion is six-coordinated by four nitrogen atoms,one chloride ion and one oxygen atom forming a distorted octahedral coordination geometry. The structure includes three acyclically connected water molecules and one coordinated water molecule thus forming a (H2O)4 water cluster. This water pattern forms a cross-linked discrete ring. The steady (H2O)4 is further extended into a cage-like structure by the hydrogen-bonding interaction formed by dissociative aqua molecule and Cl-ligand. The dimer structure is further extended into a one-dimensional (1D) structure through C-H···O interaction. π···π Stacking interaction among adjacent phen aromatic rings further stabilizes the crystal structure. 相似文献
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The crystal structure of the title compound (C34H47N7O9, Mr = 697.79) has been determined by single-crystal X-ray diffraction. The crystal belongs to monoclinic, space group P21 with a = 9.000(8), b = 11.360(10), c = 17.841(15) , β = 97.083(14)°, V = 1810(3) 3, Z = 2, F(000) = 744, Dc = 1.280 g/cm3, μ = 0.094 mm-1, the final R = 0.0721 and wR = 0.1942 for 2479 observed reflections with I > 2σ(I). The two methyl groups attached to the cyclobutane ring are cis oriented. An intramolecular hydrogen bond (N(6)-H(6)…O(8)) introduces rigidity into the title molecule and the crystal structure is stabilized by intermolecular N-H…O hydrogen bonds. 相似文献
4.
The new title compound 2-methoxy-benzoic acid 2-oxo-3-(2,4,6-trimethyl-phenyl)-1-oxa-spiro[4.4]non-3-en-4-yl ester(3,C25H26O5) has been synthesized by the condensation reaction of 4-hydroxy-3-(2,4,6-trimethyl-phenyl)-1-oxa-spiro[4.4]non-3-en-2-one(2) with 2-methoxylben-zoyl chloride,and characterized by 1H NMR and MS spectra.Its crystal structure was determined by single-crystal X-ray diffraction.The crystal is of monoclinic,space group P21/c with a = 10.6945(7),b = 12.8176(7),c = 16.4223(10) ,β = 103.5665(17)o,V = 2188.3(2) 3,Z = 4,Dc = 1.234 g/cm3,F(000) = 864.000,μ = 0.085 mm-1,the final R = 0.0520 and wR = 0.1132 for 2732 observed reflections with I 2σ(I).In the crystal structure,the C(1)-C(2)(1.478 ) bond is significantly shorter than the normal single C-C bond(1.53 ),suggesting that the carbonyl group on C(1) has formed a conjugated system with a double bond on C(2) and C(12). 相似文献
5.
The title compound,diisopropyl[(4-cyanopyrazol-3-ylamino)(2-hydroxylphenyl) -methyl] phosphonate was synthesized by the addition reaction of diisopropyl phosphite and N-(4-cyanopyrazole-3-yl) -2-hydroxylphenyl-imine. Its structure was characterized by IR,1H NMR,elemental analysis and single-crystal X-ray diffraction. The crystal belongs to the triclinic system,space group P1 with a = 9.1840(13) ,b = 9.2278(13),c = 12.1952(17) ,α = 93.846(2) ,β = 90.947(2) ,γ = 111.289(2) °,V = 959.9(3) 3,Dc = 1.309 g/cm3,Z = 2,μ(MoKa) = 0.173,F(000) = 400,the final R = 0.0414 and wR = 0.1196 for 2985 observed reflections(I > 2σ(I)) . The pyrazole and benzene moieties are approximately coplanar in each case. The dihedral angle between planes 1 and 2 is 82.99°. The crystal structure is stabilized by three intermolecular hydrogen bonds of O(1) -H(1) …O(2) ,N(2) -H(2) …N(3) and N(2) -H(2) …O(1) . Preliminary bioassay indicated that the title compound possessed antiviral activity to some extent. 相似文献
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The crystal structure of the title compound (C7H14N2O7P2, Mr = 300.14) was determined by single-crystal X-ray diffraction. The crystal belongs to triclinic, space group P1 with a = 8.258(3), b = 8.886(3), c = 9.275(3) , α = 96.669(3), β = 115.706(3), γ = 104.467(3)°, V = 573.8(3) 3, Z = 2, Dc = 1.737 g/cm3, λ(MoKα) = 0.71073, F(000) = 720, μ(MoKα) = 0.41 mm-1, R = 0.030 and wR = 0.078. A total of 1970 unique reflections were collected, of which 1742 with I > 2σ(I) were observed. EIDHP has a structure similar to zoledronic acid (ZL). ZL is a potent bone antiresorptive bisphosphonate drug having significant activity against several parasitic protozoa. EIHDP has inner-salt character, consisting of a negatively charged PO3 group and a positively char- ged N(1) atom. The crystal structure is stabilized by intermolecular hydrogen bonds of O–H···O and N–H···O. 相似文献
7.
The compound N-(phenethylcarbamothioyl)cyclopent-1-enecarboxamide was synthesized by the reaction of cyclopent-1-enecarbonyl isothiocyanate with phenethylamine in acetone, and its structure was characterized by IR, 1H NMR and X-ray crystal structure determination. The crystal of the title compound belongs to triclinic, space group P1 with a = 6.9500(7), b = 9.4618(9), c = 11.3256(11), α = 71.522(9), β = 81.830(8), γ = 89.237(8)o, Z = 2, V = 698.80(12)3, Dc = 1.304 g/cm3, μ = 0.225 mm-1, F(000) = 292, R = 0.0413 and wR = 0.1073 for 1996 observed reflections with I 2σ(I). Intramolecular N(2)–H(2)···O(1) interactions as well as intermolecular N(2)–H(2)···O(1), N(1)–H(1)···S(1) and C(12)–H(12)···S(1) hydrogen bonds help to stabilize the crystal structure. X-ray diffraction analysis reveals that the structure of the new compound exhibits a one-dimensional infinite chain-like structure. The cytotoxicity of the compound was investigated by MTT assay. The results show that the compound is toxic to A549 tumor cell. 相似文献
8.
Progesterone(1) was biotransformed into the title compound 12β,15α-dihydroxy-progesterone(2) with Colletotrichum lini AS3.4486.The biotransformation process was monitored with HPLC.The structure of 2 was determined by 1H NMR,13C NMR,ESI-MS and single-crystal X-ray diffraction.The crystal of the compound belongs to orthorhombic,space group P212121 with a = 8.0671(9),b = 12.3970(15),c = 18.532(3) ,Z = 4,V = 1853.3(4)3,Dc = 1.242 mg/m3,μ = 0.084 mm-1,F(000) = 752,R = 0.0373 and wR = 0.0850.Single-crystal X-ray diffraction analysis reveals that a 1D supramolecular structure of 2 has been constructed by multiply intermolecular O(2)-H(2)…O(4) and O(3)-H(3)…O(2) H-bonding interactions. 相似文献
9.
The title compound of Cu(C14H9O3)2(C5H5N)2(C2H5OH)2(1) was synthesized via the hy- drothermal reaction of CuCl2·2H2O and 9-hydroxy-fluorene-9-carboxylic acid(HHF) with pyridine, and characterized by elemental analysis and infrared spectra. The crystal belongs to triclinic, space group P1 with a = 8.8302(12), b = 10.1625(14), c = 12.2708(17), α = 86.207(2), β = 69.562(2), γ = 64.932(2)o, V = 930.3(2) 3, Z = 1, Mr = 764.30, Dc = 1.364 g/cm3, F(000) = 399, S = 1.059 and μ(MoKα) = 0.644 mm-1. The final R = 0.0459 and wR = 0.1274 for 3414 observed reflections with I 2σ(I). The copper atom is six-coordinated by two oxygen atoms from two different 9-hydroxy-fluorene-9-carboxylate ligands, two pyridine nitrogen atoms and two ethanol oxygen atoms, forming a distorted octahedral coordination geometry. The extensive O–H···O hydrogen bonding connects the molecules to form a one-dimensional chain structure. Between adjacent one-dimensional chains, a two-dimensional layered structure was formed by fluorene ring π-π packing interaction. Between the layers, a three-dimensional structure was formed through the π-π packing interaction of the pyridine ring. Moreover, the thermal stability and photoluminescent property of the complex has been investigated. 相似文献
10.
A coupled 1,4-dihydrylpyridine compound(C40H48N2O10,1) has been synthesized.Its structure was determined by single-crystal X-ray diffraction.The crystal is of monoclinic system,space group P21/c with a = 8.3300(2),b = 15.720(3),c = 14.480(3) ,β = 90.08(3)°,V = 1896.1(7) 3,Z = 2,Mr = 716.80,Dc = 1.255 g/cm3,and F(000) = 764.The structure was solved by direct methods and refined by full-matrix least-squares method to the final R = 0.0556 and wR = 0.1499(I > 2σ(I)).There exist several supramolecular motifs in the crystal structure.The compound exhibits strong photoluminescence in the solid state at room temperature. 相似文献
11.
1 INTRODUCTION Pyridazinone derivatives represent one of the most active classes of compounds possessing a wide spectrum of biological activity. It was widely used in pharmaceuticals and agrochemicals[1, 2]. Rohm Haas Company had reported that pyridazinones exhibit useful plant growth regulating effects [3,4]. It was also reported that diacylhydrazines exhibit excellent insecticides [5~7]. In view of these facts, it was contemplated to synthesize compounds con- taining both pyridazinone … 相似文献
12.
WANG Shou-Xin FU Yi-Feng FAN Zhi-Jin MI Na ZHANG Hai-Ke SONG Hai-Bin Belskaya N.P Bakulev V.A 《结构化学》2011,30(2)
The title compound naphthalen-2-y1-4-methy1-1,2,3-thiadiazole-5-carboxylate(C14H10N2O2S,Mr = 270.31)was synthesized by the reaction of 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride with 2-naphthol,and its structure was characterized by IR,1H NMR,high-resolution mass spectrometry and single-crystal X-ray diffraction.The crystal belongs to orthorhombic,space group Pbcn with a = 23.475(5),b = 9.6640(19),c = 10.814(2)(A°),β = 90.00°,Z= 8,V= 2453.2(9)(A°)3,Mr = 270.30,Dc = 1.464 g/cm3,μ= 0.262 mm-1,F(000)= 1120,R = 0.0444 and wR = 0.1099.X-ray analysis revealed that the thiadiazole and naphthalene rings were non-planar,while,the thiadiazole ring and the ester group were essentially planar,and two intermolecular hydrogen bonds C(6)-H(6)…O(1)and C(14)-H(14)…O(1)were observed.The preliminary biological test showed that the title compound had antifungal and antivirus activities against tobacco mosaic virus. 相似文献
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14.
A 1-D paddle-wheel copper (II) coordination polymer constructed by 2-nitro-benzene-1,4-di(oxyacetic) acid has been synthesized by hydrothermal reaction,and its crystal structure was determined by X-ray diffraction. The crystal is of triclinic,space group P1 with a=7.7257(12),b=8.3648(13),c=11.5516(18),α=76.654(2),β=82.088(2),γ=63.636(2)o,C20H22Cu2N2O20,Mr=737.48,V=650.27(18)3,Dc=1.883 g/cm3,F(000)=374,μ=1.737 cm-1 and Z=1. The final refinement gave R=0.0345 and wR=0.0995 for 1996 observed reflections with I > 2σ(I). The coordination polymer demonstrates a 1-D microporous structure,and the channel is formed by two NBDOA2-and two Cu2+ ions. The ligand NBDOAH2 displays a good flexible characteristic. The 1-D chains are connected to a 3-D supramolecular network by hydrogen bonds. 相似文献
15.
N-[1-(2-Methyl-1-methylcarbamoyl-propylcarbamoyl)-2,3-diphenyl-cyclopropyl]-ben- zamide, C29H31N3O3, has been synthesized and characterized by IR, ^1H NMR, ^13C NMR and singlecrystal X-ray diffraction. The crystal is of orthorhombic, space group P212121 with a = 11.0855(11), b = 18.7756(19), c = 24.434(2)A, V = 5085.5(9)A^3, Z = 8, Mr = 469.57, Dc = 1.227 g/cm^3, λ = 0.71070 A,μ(MoKα) = 0.080 mm^-1, F(000) = 2000, the final R = 0.0579 and wR = 0.1111 for 4569 observed reflections with I 〉 2σ(I). The N-H and oxygen atom are involved in intermolecular hydrogen bonds which link the molecules into a one-dimensional chain. 相似文献
16.
The title compound, Co(L)2(CH3OH)2Cl2 (L = 3-(1,2,4-triazole-yl)-6-chloro-pyridazine) 1, has been synthesized and its crystal structure has been determined by X-ray analysis. Complex 1 crystallizes in the triclinic system, space group P1 with a = 6.018(3), b = 9.832(5), c = 9.921(5)A, a = 78.270(8), β = 74.550(8), γ = 83.807(8)°, V = 553.1(5)A^3, Z = 1, C14H16Cl4CoN10O2, Mr = 557.10, Dc = 1.673 g/cm^3, F(000) = 281,μ(MoKα) = 1.293 mm^-1, the final R = 0.0453 and wR = 0.1181 for 1539 observed reflections with I 〉 2σ(I). The Co(II) ion is in a distorted centrosymmetric six-coordinate octahedral environment with two Ntriazole, two Omethanol and two Cl atoms. Via hydrogen bonds the configuration of 1 has been extended into 1D chains which are developed to 2D layers via π-π sticking action, and these layers are further extended into a 3D network by hydrogen bonds. The antibacterial activity of the title compound has been detected, and the results show that the ligands and cobalt(II) complex exhibit certain fungicidal activity against several bacteria. Furthermore, the spectral properties of the title compound have been also studied and discussed. 相似文献
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ZHU Wen-Wen SONG Yun-Long ZHENG Can-Hui LV Jia-Guo CHEN Jun HUANG Jing-Jing ZHOU You-Jun ZHU Ju 《结构化学》2011,30(5):717-723
A novel class of 3,4-dihydroisoquinolines (7a~e) was designed, synthesized and characterized by IR, NMR and ESI-MS. The crystal structure of compound 7a (6,7,8-trime- thoxy-1-(4-methoxy-3-nitrophenyl)-4-(pyridin-4-methyl)-3,4-dihydroisoquinoline, C25H25N3O6, Mr=463.48) was determined by X-ray diffraction analysis. The crystal belongs to the monoclinic system, space group P21/n with a=12.074(5), b=12.896(6), c=15.450(7), β=105.846(5)°, V=2314.4(17) 3, Z=4, Dc=1.330 Mg/m3, μ(MoKα)=0.096 mm-1, F(000)=976, S=0.991, the final R=0.0467 and wR=0.1231 for 4545 unique reflections (Rint=0.0656) with 3117 observed ones. The bioassay showed that compounds 7a~e exhibit moderate antitumor activities in vitro. 相似文献