共查询到20条相似文献,搜索用时 31 毫秒
1.
Naijue Zhu Danielle Lightsey Maryam Foroozesh William Alworth Amit Chaudhary Kristine L. Willett Cheryl L. Klein Stevens 《Journal of chemical crystallography》2006,36(5):289-296
Cytochrome P450 enzymes protect the body from foreign substances through a mechanism that involves oxidation of those substances into more readily excretable polar compounds. It has been shown that some naphthoflavones function as substrates of certain P450 enzymes (CYP1A1 and CYP1B1) and with appropriate structural changes may become inhibitors. Moreover, propargyl ether derivatives of adamantane have been shown to function as selective inactivators of some P450 enzymes (CYP2B1 and CYP2B5). In an attempt to improve the potency and selectivity of inhibition, we have designed and synthesized a series of naphthoflavone propargyl ethers. We report here the synthesis, X-ray crystal structures, and inhibition data (IC50 of EROD inhibition in CYP1A1 and CYP1B1 enzymes) of α-naphthoflavone 2′-propargyl ether, β-naphthoflavone 2′-propargyl ether, α-naphthoflavone 4′-propargyl ether, and β-naphthoflavone 4′-propargyl ether. Crystallographic data: α-naphthoflavone 2′-propargyl ether, , a=7.775(1) ?, b=8.062(1) ?, c=13.110(1) ?, α=84.32(1)°, β=75.42(1)°, γ=86.56(1)°, V=790.8(2) ?3; β-naphthoflavone 2′-propargyl ether, , a=7.605(2) ?, b=7.793(1) ?, c=14.167(2) ?, α=77.06(1)°, β=75.41(1)°, γ=89.54(1)°, V=790.9(2) ?3; α-naphthoflavone 4′-propargyl ether, P21/n, a=14.595(2) ?, b=4.708(1) ?, c=24.745(6) ?, β=106.31(2)°, V=1631.8(7) ?3; β-naphthoflavone 4′-propargyl ether, P1, a=4.8871(5) ?, b= 7.9597(7) ?, c=21.788(3) ?, α=81.771(9)°, β=89.918(10)°, γ=72.223(8)°, V= 797.9(2) ?3. 相似文献
2.
Robert T. Stibrany 《Journal of chemical crystallography》2009,39(10):719-722
Abstract Two structures containing pseudo-tetrahedral Cu(II)N2Cl2 coordination complexes are reported. The first molecular structure (A) of the compound, 1,1′bis(1-ethylbenzimidazol-2-yl)propane
copper(II) dichloride (triEtBBIM)Cu(II)Cl2, 1, is reported. The complex crystallized in the triclinic space group P-1 with a = 8.616(3) ?, b = 9.302(3) ?, c = 14.314(4) ?, α = 85.613(6)°, β = 85.170(6)°, γ = 66.117(6)° and V = 1044.1(5) ?3 with Z = 2. The second structure (B) contains 1 and (3,3′bis(1-ethylbenzimidazol-2-yl)pentane) copper(II) dichloride (tetEtBBIM)Cu(II)Cl2, 2, both of which, cocrystallize in an equal molar ratio with a nitromethane solvate molecule. The complex crystallized in the
monoclinic space group P21/c with a = 18.876(4) ?, b = 14.975(3) ?, c = 18.344(4) ?, β = 116.75(3)°, and V = 4630.3(16) ?3 with Z = 4. The cocrystallization of such discrete complexes has been coined a chemical Janus.
Graphical Abstract The title complexes contain pseudo-tetrahedral Cu(II)N2Cl2 coordination. One of the structures is the result of an unusual cocrystallization, in which two different discrete Cu(II)
molecules cocrystallize in an equimolar ratio with a nitromethane solvate molecule.
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3.
Muhammad Rafique Sonia Zulfiqar Glenn P. A. Yap Syed Ismat Shah Muhammad Ilyas Sarwar 《Journal of chemical crystallography》2009,39(1):83-86
Abstract The title compound 1,3-bis(p-nitrophenoxy)propane was synthesized by nucleophilic substitution of p-nitrophenol and 1,3-dibromopropane. Single crystal X-ray diffraction analysis reveals that the molecule in the solid state
packs in the monoclinic P2/n space group with crystal cell parameters a = 17.465(5) ?, b = 4.8433(13) ?, c = 17.610(5) ?, β = 100.290(6)o, V = 1465.6(7) ?3, Dcalc = 1.442 g/cm−3. Two half-molecules are located in the asymmetric unit which are each completed by twofold symmetry making Z = 4, Z′ = 1.
Index Abstract The title compound 1, 3-bis (p-nitrophenoxy) propane was prepared from p-nitrophenol and 1, 3-dibromopropane, crystallized from an ethanolic solution, and the structure was obtained by single crystal
X-ray diffraction: monoclinic, P2/n, a = 17.465(5) ?, b = 4.8433(13) ?, c = 17.610(5) ?, β = 100.290(6)°, V = 1465.6(7) ?3.
相似文献
4.
Wesley H. Monillas Glenn P. A. Yap Klaus H. Theopold 《Journal of chemical crystallography》2009,39(1):73-77
Abstract A series of complexes of the form [bis(2,6-diisopropylphenyl)pentane-2,4-ketiminato](iodo)(solvent) chromium were synthesized and structurally characterized (solvent = tetrahydrofuran,
acetonitrile, α-picoline). The tetrahydrofuran adduct crystallized in the P21/n space group with the crystal cell parameters a = 17.628(6) ?, b = 10.218(3) ?, c = 20.646(7) ?, β = 109.209(4)°, V = 3512(2) ?3 and Z = 4. The acetonitrile adduct crystallized in the P21/c space group with the crystal cell parameters a = 16.104(7) ?, b = 11.965(5) ?, c = 18.201(8) ?, β = 116.091(6)°, V = 3150(2) ?3 and Z = 4. The α-picoline adduct crystallized in the C2/c space group with the crystal cell parameters a = 39.982(9) ?, b = 11.637(2) ?, c = 16.560(4) ?, β = 108.085(4)°, V = 7325(3) ?3 and Z = 8. For each compound, the coordination around each chromium center is square planar with varying degrees of distortion.
Graphical Abstract A series of Cr(II) complexes of the form LCrI(S) (where L = nacnac = β-diketiminate; S = solvent) were synthesized and structurally characterized.
相似文献
5.
Wesley H. Monillas Glenn P. A. Yap Klaus H. Theopold 《Journal of chemical crystallography》2009,39(7):535-538
Abstract Addition LiNHPh to a [(NacNac)Cr(μ-I)]2 [NacNac = 2,4 pentane-N-N′-bis(2,6-diisopropylphenyl) ketiminato] in THF yields a dimeric anilido complex, 1, that crystallizes in P21/n with unit cell parameters a = 13.390(2) ?, b = 26.298(5) ?, c = 21.326(4) ?, β = 93.905(4)°, V = 7492(2) ?3 and Z = 4. The same reaction in the presence of aniline yields a monomeric anilido complex, 2, with a coordinated aniline molecule. Complex 2 crystallizes in P2
1
/c with unit cell parameters a = 28.530(5) ?, b = 10.8116(18) ?, c = 26.492(5) ?, β = 115.685(3)°, V = 7364(2) ?3 and Z = 8. Addition of aniline to isolated 1 yields 2. Addition of LiNPh2 to [(NacNac)Cr(μ-I)]2 in THF yields a monomeric complex that crystallizes in P21/n with the unit cell parameters a = 11.152(6) ?, b = 23.820(12) ?, c = 17.915(9) ?, β = 106.223(9)°, V = 4569(4) ?3 and Z = 4. All complexes have been spectroscopically and structurally characterized.
Graphical Abstract Addition of LiNHPh or LiNPh2 to [(NacNac)Cr(μ-I)]2 yields a dimeric or a monomeric complex whereas addition of LiNHPh in the presence of aniline yields the monomeric anilido
complex.
相似文献
6.
Ilia A. Guzei Howard E. Zimmerman Sergey Shorunov Lara C. Spencer 《Journal of chemical crystallography》2009,39(6):399-406
Abstract 2,3-Diphenyl-1-naphthol (1) undergoes two unexpected reactions under different conditions. Compound (1) was heated in DMSO-d6 and underwent a Pummerer type thermal reaction to give two isomeric products, 1-(methylthio)methoxy-2,3-diphenyl naphthol-d5 which crystallized in the space group with a = 7.1610(9) ?, b = 11.2795(15) ?, c = 12.8905(17) ?, α = 114.049(2)°, β = 96.589(2)°, and γ = 102.945(2)°, and 2-(methylthio)methyl-2,3-diphenyl 1(2H)-naphthalenone-d5 which crystallized in the space group with a = 8.5981(5) ?, b = 10.4374(6) ?, c = 11.1078(6) ?, α = 78.748(2)°, β = 67.709(2)°, and γ = 83.184(2)°. Photolysis (254 nm) of (1) resulted in 2,2′,3,3′-tetraphenyl-1,1′-bi-2-naphthol which crystallized in the space group P21/c with a = 26.3616(11) ?, b = 10.1707(4) ?, c = 23.3376(9) ?, and β = 99.034(2)°.
Graphical Abstract When 2,3-diphenyl-1-naphthol was heated in DMSO-d6 two unexpected isomers, 1-(methylthio)methoxy-2,3-diphenyl naphthol-d5 and the racemate 2-(methylthio)methyl-2,3-diphenyl 1(2H)-naphthalenone-d5 were produced. Photolysis in THF at 254 nm led to the unexpected product 2,2′,3,3′-tetraphenyl-1,1′-bi-2-naphthol. All structures
were elucidated by X-ray crystallography.
相似文献
7.
Wesley H. Monillas Tyler C. Bazzoli Glenn P. A. Yap Klaus H. Theopold 《Journal of chemical crystallography》2010,40(1):67-71
Abstract
The new ligand 2,4-N,N′-bis(napthylamino)-pent-2-ene (Lnapth) (1) has been synthesized and crystallizes in space group P212121 with crystal cell parameters a = 8.196(3) ?, b = 9.119(3) ?, c = 25.746(10) ?, V = 1924.3(12) ?3 and Z = 4. The complexes bis[2,4-pentane-N,N′-bis(napthyl)ketiminato] chromium(II) (2), bis[2,4-pentane-N,N′-bis(isopropylphenyl)ketiminato] chromium(II) (3), and bis[2,4-pentane-N,N′-bis(tertbutylphenyl)ketiminato] chromium(II) (4) were synthesized and structurally characterized. Complex 2, the first complex reported with a bis(napthyl) β-diketiminate ligand, crystallizes in space group P − 1 with crystal cell parameters a = 12.0824(15) ?, b = 12.2462(16) ?, c = 14.8975(19) ?, α = 87.035(2)°, β = 80.615(2)°, γ = 62.756(2)°, V = 1932.9(4) ?3 and Z = 2. Complex 3 crystallizes in space group P21/n with crystal cell parameters a = 13.088(3) ?, b = 22.222(5) ?, c = 14.206(3) ?, β = 102.310(4)°, V = 4036.6(17) ?3 and Z = 4. Complex 4 crystallizes in space group P21/n with crystal cell parameters a = 20.831(6) ?, b = 11.575(4) ?, c = 21.373(7) ?, β = 107.241(5)°, V = 4922(3) ?3 and Z = 4. The degree of twist between the ligand planes is dependent on the steric bulk of the ligand. 相似文献8.
James E. Johnson Diana C. Canseco Debra D. Dolliver John A. Schetz Frank R. Fronczek 《Journal of chemical crystallography》2009,39(5):329-336
Abstract Three aplysinopsin analogs were synthesized by reacting 5-bromo-5-fluoro- and 6-bromoindole-3-carboxaldehyde with either creatinine
or 2-imino-1,3-dimethyl-imidazolidin-4-one or 2-imino-1-methyl-3-ethylimidazolidin-4-one Single crystal structures on 5-bromo-4′-de-N-methylaplysinopsin DMF solvate [from creatinine, space group P21/n, lattice parameters a = 13.117(3) ?, b = 8.6663(15) ?, c = 14.743(3) ?, β = 99.538(10)° at 173 K], 5-fluoroaplysinopsin DMF
solvate [from 2-imino-1,3-dimethyl-imidazolidin-4-one, space group P21/c, lattice parameters a = 11.114(3) ?, b = 19.118(2) ?, c = 8.503(2) ?, β = 112.290(7)°], and 6-bromoindole-3-carboxaldehyde
(space group P21/n, lattice parameters a = 7.657(2) ?, b = 7.933(2) ?, c = 13.521(3) ?, β = 99.046(13)°) have been determined. Characterizations
include spectrometric identifications employing IR, UV, HRMS, and 1H and 13C NMR. 5-Bromo-4′-de-N-methylaplysinopsin and 5-fluoroaplysinopsin exist in the E configuration.
Index Abstract Single crystal X-ray structural analyses were carried out on 5-bromo-4′-de-N-methylaplysinopsin, 5-fluoroaplysinopsin, and 6-bromoindole-3-carboxaldehyde.
相似文献
9.
Audra F. Gushwa Yamina Belabassi Jean-Luc Montchamp Anne F. Richards 《Journal of chemical crystallography》2009,39(5):337-347
Abstract The syntheses and X-ray analyses of triphenylmethyl (trityl=Tr) phosphorus compounds are reported and the structural similarities,
differences and 31P chemical shifts compared. A series of seven trityl-substituted phosphorus-containing compounds have been characterized by
single crystal X-ray diffraction. Ph3CPPh2, 1, a bulky P(III) compound crystallizes in the triclinic space group , a = 7.5624(6) ?, b = 9.5470(8) ?, c = 16.9722(14) ?, α = 83.4720(10)°, β = 80.541(2)°, γ = 68.1580(10)°, the borane complex of 1, 2, Ph3CPPh2(BH3) crystallizes as monoclinic colorless crystals, P21/c, a = 10.0972(12) ?, b = 9.6955(12) ?, c = 25.197(3) ?, β = 90.258(2)°. The analogous methyl substituted, 3, Ph3CPMe2(BH3) is monoclinic, C2/c, a = 15.628(3) ?, b = 12.770(3) ?, c = 18.406(4) ?, β = 103.968(3)°. Compounds 4–7 are trityl substituted P(V) compounds: Ph3CP(Ph)(O)(OH), 4, crystallizes in the triclinic space group , a = 8.9847(18) ?, b = 9.7443(19) ?, c = 12.786(3) ?, α = 72.045(3)°, β = 72.031(3)°, γ = 78.769(3)°. Esterification of 4 affords TrCP(O)(Ph)OBn 5, space group, P21/c, a = 7.9196(5) ?, b = 31.701(2) ?, c = 19.8062(13) ?, β = 99.7750(10)°. A phosphonate diester was also characterized, Ph3CP(O)(OEt)2, 6, triclinic, , a = 7.9521(17) ?, b = 9.2205(19) ?, c = 14.471(3) ?, α = 85.906(4)°, β = 83.031(4)°, γ = 68.283(4)°. Treatment of the trityl H-phosphinic acid, Ph3CPO2H2, with elemental selenium yields yellow crystals of 7, [Ph3CP(O)(OH)Se]2, P21/c, a = 9.0603(4) ?, b = 22.3652(11) ?, c = 16.9134(7) ?, β = 107.035(2)°. In our efforts to isolate a nickel-phosphine complex, two Ni(II) complexes were crystallographically analyzed,
[Ni(OP(H)Ph2)6]2BF4
−
8 and 9. Complex 8 with an uncoordinated BF4
− ion crystallizes as yellow orthorhombic crystals, Pbca, a = 18.8247(12) ?, b = 18.5518(12) ?, c = 21.0976(14) ?, while crystals of 9 are trigonal, , a = b = 13.1545(12) ?, c = 68.461(9) ?.
Graphical Abstract The syntheses and X-ray analyses of triphenylmethyl (trityl=Tr) phosphorus compounds are reported and the structural similarities,
differences and 31P chemical shifts compared.
相似文献
10.
Synthesis and Crystal Structure of Nitrogen-rich Compound: 2,5,2′-triazido-1,1′-azo-1,3,4-triazole 总被引:1,自引:0,他引:1
Sheng-Hua Li Hong-Gang Shi Cheng-Hui Sun Xiao-Tong Li Si-Ping Pang Yong-Zhong Yu Xin-Qi Zhao 《Journal of chemical crystallography》2009,39(1):13-16
Abstract The title compound 2,5,2′-triazido-1,1′-azo-1,3,4-triazole(2) has been synthesized by the reaction of 2,5,2′-trichloro-1,1′-azo-1,3,4-triazole(1) with sodium azide. Its crystal structure was determined by single-crystal X-ray diffraction. It crystallizes in triclinic,
space group P−1 with a = 6.6604(13) ?, b = 6.7035(13) ?, c = 12.916 (3) ?, α = 98.13(3)°, β = 95.56(3)°, γ = 106.48° V = 541.68(18) ?3, Z = 2, C4HN17, Mr = 287.22, D
c
= 1.761 g cm−3, F(000) = 288 and μ(MoKa) = 0.140 mm−1, the final R = 0.0553 and wR = 0.1541. X-ray analysis indicates a stronger delocalization of the azo π bond along the hypothetical N4 moiety within the title compound than those in(E)-1,2-bis(2,6-diazido-9- azabicyclo[3.3.1]nonan-9-yl)diazene.
Index abstract The title compound 2,5,2′-triazido-1,1′-azo-1,3,4-triazole has been synthesized by the reaction of
2,5,2′-trichloro-1,1′-azo-1,3,4-triazole with sodium azide. Its crystal structure was determined by
single-crystal X-ray diffraction. X-ray analysis indicates a stronger delocalization of the azo π bond
along the hypothetical N4 moiety within the title compound than those in(E)-1,2-bis(2,6-diazido-9-azabicyclo[3.3.1] nonan-9-yl)diazene.
相似文献
11.
Guo-Hua Liu Chuan-Shou Sun Yun-Ning Xue Mei Yao Han Yu 《Journal of chemical crystallography》2010,40(8):675-680
Abstract
Two of N′-N′-(4,6-disubstituted-pyrimidin-2-yl)-N-[2-(2,4-dichlorophenoxypropionyl)]thiourea (4a-4b) had been synthesized and their crystal structures had been determined by X-ray diffraction method. 4a crystallizes in the triclinic space group P-1, with a = 8.053(12) ?, α = 102.84(2)°, b = 10.541(16) ?, β = 106.99(2)°, c = 12.461(19) ?, γ = 94.615(19)°, and D c = 1.470 mg/m3 for Z = 2. 4b crystallizes in the triclinic space group P-1, with a = 7.939(5) ?, α = 105.302(10)°, b = 10.183(7) ?, β = 105.729(9)°, c = 12.764(9) ?, γ = 90.698(11)°, and D c = 1.517 mg/m3 for Z = 2. 相似文献12.
Irena Ćaleta Dominik Cinčić Grace Karminski-Zamola Branko Kaitner 《Journal of chemical crystallography》2008,38(10):775-780
Abstract Two novel benzothiazoles 2-chloro-N-(benzothiazol-2-yl)benzamide (1) and 2-chloro-N-(6-cyanobenzothiazol-2-yl)benzamide (2) were obtained in multistep synthesis. They were characterised by means of IR, 1H- and 13C-NMR spectroscopy and also by single-crystal X-ray diffraction. The compound 1 crystallises with triclinic space group P
, a = 9.5923(8) ?, b = 9.8583(8) ?, c = 13.8962(10) ?, α = 89.162(6)°, β = 77.741(7)°, γ = 80.064(7)°, V = 1264.5(2) ?3, Z = 4 and compound 2 crystallises as methanol solvate with monoclinic space group P 21/n, a = 7.5093(9) ?, b = 13.0211(14) ?, c = 16.032(2) ?, β = 92.717(10)°, V = 1565.9(3) ?3, Z = 4. Both crystal structures consist of discrete dimers connected into a three-dimensional network by intermolecular C–H···O
and C–H···X (X = Cl or S) hydrogen bonds and by face-to-face π–π stacking interactions.
Index Abstract The synthesis and structure of two novel N-(benzothiazol-2-yl)benzamides. Irena Ćaleta, Dominik Cinčić, GraceKarminski-Zamola and Branko Kaitner. Hydrogen bonds and
π–π interactions in N-(benzothiazol-2-yl)benzamides N-(benzothiazol-2-yl)benzamides.
相似文献
13.
Mariolino Carta Madeleine Helliwell Neil B. McKeown 《Journal of chemical crystallography》2012,42(2):111-118
Abstract
The structures of four spirobisnaphthalenes based monomers 1, 2, 3a and 3b are reported. Each compound represents a methoxylated precursor which after deprotection led to the formation of a monomer successfully used for the synthesis of Polymers of intrinsic microporosity. The spiro-centre represents the site of contortion that, since its rigidity, leads to inefficient packing in the solid state inducing microporosity in the final polymer. Compound 1 crystallized in the monoclinic P2/c space group with unit cell parameters a = 8.1659(19) ?, b = 7.5298(18) ?, c = 19.130(5) ?, β = 97.935(4)°, V = 1165.0(5) ?3, Z = 2, D = 1.210 Mg m−3. Compound 2 crystallized in the monoclinic P21/n space group with unit cell parameters a = 12.6940(9) ?, b = 7.7267(6) ?, c = 19.9754(15) ?, β = 97.220(1)°, V = 1943.7(3) ?3, Z = 4, D = 1.355 Mg m−3. Compound 3a crystallized in the monoclinic P21/c space group with unit cell parameters a = 16.8137(14) ?, b = 10.5577(9) ?, c = 31.344(3) ?, β = 103.618(1)°, V = 5407.5(8) ?3, Z = 8, D = 1.308 Mg m−3. Compound 3b crystallized in the monoclinic Pc space group with unit cell parameters a = 15.594 ?, b = 12.564 ?, c = 18.339 ?, β = 90.224(1)°, V = 3593.0 ?3, Z = 4, D = 1.236 Mg m−3. 相似文献14.
Fatma Aydın Doğan Aykaç Hüseyin Ünver Nazan Ocak İskeleli 《Journal of chemical crystallography》2012,42(4):381-387
Abstract
A new 3,3′-dibenzoyl-1,1′-propan-1,3-diyl)bisthiourea was synthesized by using benzoylisothiocyanate with 1,3-diaminopropane in aprotic solvent. The structure was determinated by means of FT-IR, 1H-NMR, 13C-NMR and mass spectroscopic techniques. The crystal structure of 3,3′-dibenzoyl-1,1′-(propan-1,3-diyl)bisthiourea has also been examined by using X-ray crystallographic techniques and found to be crystallized in the monoclinic space group P2 1 /c with the unit cell parameters: a = 5.968(1) ?, b = 19.471(2) ?, c = 16.585(2) ?, β = 98.32(1)°, V = 1907.0(4) ?3, Dx = 1.395 g cm−3, and Z = 4 respectively. 相似文献15.
Kamil Z. Tilyabaev Samat A. Talipov Bakhtiyar T. Ibragimov Michael K. Dowd Abdurasul M. Yuldashev 《Journal of chemical crystallography》2009,39(9):677-682
Abstract The crystal structures of di-ethylaminogossypol with ethyl acetate (DEAG-EA) and pyridine (DEAG-P) were studied by room-temperature
X-ray diffraction. The host-to-guest molecule ratio in these complexes is 2:1 for DEAG-EA and 2:5 for DEAG-P. The crystal
and cell parameters for DEAG-EA are C34H40N2O6·0.5(C4H8O2), M = 660.78, triclinic, space group P-1, a = 11.316(2) ?, b = 12.082(2) ?, c = 15.085(3) ?, α = 73.34(3)°, β = 73.32(3)°, γ = 73.61(3)°, V = 1,847.3(7) ?3, Z = 2, and d
calc. = 1.188 g/cm3 and for DEAG-P are C34H40N2O6·2.5(C5H5 N), M = 769.91, triclinic, space group P-1, a = 9.6090(19) ?, b = 14.894(3) ?, c = 16.038(3) ?, α = 90.66(3)°, β = 106.25(3)°, γ = 103.17(3)°, V = 2138.7(9) ?3, Z = 2, and d
calc. = 1.195 g/cm3. In both structures, the di-ethylaminogossypol molecules are in the enamine form, which is the same tautomer found for other
reported Schiff base gossypol derivatives. The enantiomeric gossypol molecules of each structure form different centrosymmetric
dimer assemblies. These assemblies pack differently in each solvate.
Index Abstract Crystal structures of the solvates of di-ethylaminogossypol with ethyl acetate and pyridine were determined by X-ray diffraction.
相似文献
16.
S. Naveen C. S. Ananda Kumar S. B. Benaka Prasad K. Vinaya M. A. Sridhar J. Shashidhara Prasad K. S. Rangappa 《Journal of chemical crystallography》2009,39(6):395-398
Abstract The title compound 1-benzhydryl-4-(toluene-4-sulfonyl)-piperazine was synthesized and the structure was investigated by X-ray
crystallography. The title compound, C24H26N2O2S crystallizes in the monoclinic crystal class in the space group P21/c with cell parameters a = 13.5800(10) ?, b = 8.9630(7) ?, c = 18.9040(10) ?, β = 106.851(3)°, Z = 4 and V = 2202.1(3) ?3. The structure has been solved by direct methods and refined to R
1 = 0.0468 for 3174 observed reflections I > 2σ(I). The structure reveals that the piperazine ring is in a chair conformation. The geometry around the S atom is a distorted
tetrahedron.
Graphical Abstract The title compound 1-benzhydryl-4-(toluene-4-sulfonyl)-piperazine was synthesized and the structure was investigated by X-ray
crystallography. The title compound, C24H26N2O2S crystallizes in the monoclinic crystal class in the space group P21/c with cell parameters a = 13.5800(10) ?, b = 8.9630(7) ?, c = 18.9040(10) ?, β = 106.851(3)°, Z = 4 and V = 2202.1(3) ?3. The structure has been solved by direct methods and refined to R
1 = 0.0468 for 3174 observed reflections I > 2σ(I). The structure reveals that the piperazine ring is in a chair conformation. The geometry around the S atom is a distorted
tetrahedron.
相似文献
M. A. SridharEmail: |
17.
Michael Findlater Nicholas J. Hill Alan H. Cowley 《Journal of chemical crystallography》2010,40(1):64-66
Abstract
Pentacarbonyl(trimethylamine)chromium (1) and pentacarbonyl(trimethylamine)molybdenum (2) are isomorphous and crystallize in the space group P21/n, a = 6.8267(14) ?, b = 11.269(2) ?, c = 14.692(3) ?, β = 102.89(3)°, V = 1,101.8(4) ?3, Z = 4 for 1 and a = 6.949(5) ?, b = 11.362(5) ?, c = 14.927(5) ?, β = 102.639(5)°, V = 1,150.0(10) ?3, Z = 4 for 2; both compounds possess distorted octahedral molecular geometries that result from the steric influence of the coordinated amine ligand. 相似文献18.
Ramaiyer Venkatraman Haamid Ameera Lungile Sitole Erick Ellis Frank R. Fronczek Edward J. Valente 《Journal of chemical crystallography》2009,39(10):711-718
Abstract The structures of eight related thio(semi)carbazones are described. These are syn,1E-2-acetylpyrazine-3-thiosemicarbazone (1), syn,1E,4Z-2-acetylpyrazine-4-ethyl-3-thiosemicarbazone, (2) and syn,1Z-2-acetylpyrazine-4,4-dimethyl-3-thiosemicarbazone (3), syn,1E,4Z-2-acetylthiazole-4-phenyl-3-thiosemicarbazone (4), syn,1Z-phenyl-4,4-dimethyl-3-thiosemicarbazone (5), syn,1E,4Z-phenyl-4-methyl-3-thiosemicarbazone (6), syn,1E,4Z-phenyl-4-ethyl-3-thiosemicarbazone (7), syn,1E,4Z-2-acetophenone-5-(N-aminothionyl)-3-thiocarbazone (8). Crystal data: for 1: triclinic, P-1, a = 5.4053(10) ?, b = 7.435(3) ?, c = 11.772(4) ?, α = 81.70(3)°, β = 82.59(2)°, γ = 77.38(2)°, and Z = 2: for 2: triclinic, P-1, a = 7.322(3) ?, b = 7.8239(16) ?, c = 9.783(4) ?, α = 87.73(2)°, β = 79.46(3)°, γ = 80.41(2)°, and Z = 2; for 3: orthorhombic, Pnma, a = 13.5210(15) ?, b = 6.6914(5) ?, c = 11.7214(10) ?, and Z = 4; for 4: triclinic, P-1, a = 5.7058(7) ?, b = 9.8776(15) ?, c = 11.869(2) ?, α = 76.389(12)°, β = 86.364(13)°, γ = 88.322(12)°, and Z = 2; for 5: triclinic, P-1, a = 7.5362(3) ?, b = 8.6331(4) ?, c = 9.8753(4) ?, α = 91.401(4)°, β = 102.532(4)°, γ = 110.540(4)°, and Z = 2; for 6: monoclinic, P2(1)/c, a = 10.7178(4) ?, b = 5.5866(2) ?, c = 18.7647(9) ?, β = 104.392(5)°, and Z = 4; for 7: monoclinic, P2(1)/c, a = 8.9557(3) ?, b = 9.7418(4) ?, c = 13.6864(5) ?, β = 94.044(4)°, and Z = 4; for 8: triclinic, P-1, a = 9.8091(5) ?, b = 10.6173(4) ?, c = 16.4691(7) ?, α = 75.540(4)°, β = 80.305(4)°, γ = 65.192(4)°, and Z = 4. Structures 1, 2, 4, 5, 7, and 8 form intramolecular N4–H···N1 hydrogen-bonds. Structures 3 and 5 exist in the tautomeric form in which N1 is protonated.
Graphical Abstract Structures of thio(semi)carbazones were found to fall into two categories: those with intramolecular N4-H…N1 hydrogen-bonds,
and those which show a tautomeric form in which N1 is protonated.
相似文献
19.
Uzma Habib Amin Badshah Ulrich Flörke Rizwana Aleem Qureshi Bushra Mirza Nazar-ul-Islam Azeem Khan 《Journal of chemical crystallography》2009,39(10):730-734
Abstract The reaction of Cu(OOCCH3)2·H2O with (2,4-diamino-5-(3′,4′,5′-trimethoxybenzyl) pyrimidine (trimethoprim) in ethanolic solution at 80 °C affords the title
complex which has been characterized by elemental, IR, and NMR (1H and 13C).The crystal structure has been determined by single crystal X-ray diffraction. Compound 1 (C36H48Cu2N8O14) is triclinic, space group P-1 with a = 7.2676(4) ?, b = 11.6721(7) ?, c = 12.8279(8) ?, α = 95.839(1)°, β = 93.456(1)°, γ = 105.541(1)°, Z = 1. Two copper atoms are coordinated directly to each other as well as are held together by four bridging aceto groups.
Each copper atom is also bonded opposite the Cu–Cu vector to a trimethoprim molecule through the N(1) atom of the pyrimidine
ring. Trimethoprim acts as a monodentate ligand through the pyrimidine nitrogen N(1) atom. The complex was screened for the
activity against several bacteria, showing more activity against bacteria as compared to trimethoprim.
Graphical Abstract To enhance the activity of trimethoprim, its derivative was prepared and there bacterial activity against several bacteria
was analyzed.
相似文献
20.