共查询到20条相似文献,搜索用时 421 毫秒
1.
Wallace Cordes Jennifer L. Smith Mark C. Noble Thomas E. Goodwin David M. Cousins Elizabeth G. Jacobs 《Journal of chemical crystallography》1998,28(2):133-137
The title compound, a bicyclic tetrahydro-1,2-oxazine, crystallizes in a monoclinic lattice, space group P21/c, with a = 12.9809(18)Å, b = 12.920(2)Å, c = 13.631(2)Å, = 110.713(12)°, and Z = 4. The structure found in the solid state for this conformationally mobile molecule shows the tosyl group in an axial position and a benzyl group in an equatorial position of the bicyclic system. 相似文献
2.
Yinxiang Lu 《Journal of chemical crystallography》2011,41(9):1395-1399
Abstract
The title compounds, Methyl N-(4-methoxyphenylmethyl)-N′-cyanocarbamimidothioate, I, and Methyl N-[1-(phenylmethyl)-4-piperidinyl]-N′-cyanocarbamimidothioate, II, have been designed and synthesized for use as new potential organic molecular electronic materials. The crystal structure of I and II were determined with crystal data (I: Monoclinic, P21/c, a = 4.746(2) ?, b = 5.737(3) ?, c = 17.399(7) ?, β = 91.667(7)o, R all = 0.0703; II: Orthorhombic, Pna21, a = 18.209(8) ?, b = 11.463(5) ?, c = 7.539(3) ?, β = 90.00 o, R all = 0.0481). N–H···N hydrogen bonds were responsible for the formation of one-dimensional zigzag molecular chains of I, and trifurcated hydrogen-bonded molecular chains were indicated in structure of II. C–H···π and C–H···N hydrogen bonds were found in both structures. All these types of interaction together form an extended three-dimensional network and stabilize the title crystals. 相似文献3.
由1,4-二碘代苯出发,经过两步Sonogashira偶联反应合成了标题配合物2-甲基4.(4-(吡啶-3-乙炔基)苯基)-3-丁炔-2-醇.通过1H NMR、13C NMR核磁共振、Ⅹ-射线单晶衍射等手段对化合物的结构进行了表征.结果表明,该化合物晶体属于单斜晶系,空间群为P21/c.晶体学参数:a=3.3321 (4) nm,b=1.00539(11) nm,c=0.89158(10) nm,α =90.00°,β=92.442(2)°,y=90.00°,V=2984.2(6) nm3,Z =4. 相似文献
4.
M. Akkurt S. Ö. Yıldırım A. Kerbal B. Bennani M. Daoudi Z. H. Chohan V. McKee T. Ben Hadda 《Journal of chemical crystallography》2010,40(3):231-234
The title compound, 3′-(4-methoxyphenyl)-2-phenyl-4′-(4-ethoxyphenyl)-1,2-dihydro-4H,4′H-spiro[isoquinoline-3,5′-isoxazol]-4-one was synthesized from the reaction of dipolarophile with p-methoxybenzadoxime in the presence of sodium hypochlorite in chloroform solution. The structure of the synthesized compound was determined by IR, 1H NMR, mass spectroscopic data, 13C NMR spectroscopy, elemental analysis and X-ray crystallography. The structure was solved in monoclinic, space group C2/c with a = 21.941 (4), b = 17.233 (3), c = 15.404 (3) Å, β = 122.193 (2), V = 4928.9 (16) Å3, Z = 8 and with Rint = 0.154. The geometry of the title compound showed that the piperidine ring adopts a half-chair conformation. In the crystal structure, molecules are linked by C–H···O and C–H···N contacts. Weak C–H···π interactions plays an important role in stabilizing the supramolecular structure. 相似文献
5.
Daniel A. Ramirez Jianxing Zhang Kevin Klausmeyer Robert R. Kane 《Journal of chemical crystallography》2005,35(3):227-232
The combretastatin A-4 analogue cis-1-(3-N,N-dimethylthiocarbamoyl-4-methoxy)-2-(3,4, 5-trimethoxyphenyl) ethene (1) and its trans stereoisomer (2) were synthesized. The molecular structures of these compounds were obtained by single-crystal X-ray diffraction. Crystallization of 1 occurs in the centrosymmetric monoclinic space group C2/c (No. 15) with a = 21.468(5), b = 7.932(1), c = 23.949(3); and = 100.75(1) and Z = 8. Crystallization of 2 occurs in the centrosymmetric monoclinic space group P21/n (No. 14) with a = 11.7825(7), b = 11.562(1), c = 14.911(1) and = 93.294(6); and Z = 4. Details of the synthesis and the structural characterization of the title compounds are presented and discussed. 相似文献
6.
John R. Peterson Terrence P. Everson Robin D. Rogers 《Journal of chemical crystallography》1990,20(1):37-45
CompoundA is (1,2,4)-1,2-diacetoxy-4-(4-methoxyphenyl)-6-methoxy-l,2,3,4-tetrahydronaphthalene, C22H24O6,M
r=384.43, monoclinic, P21/n, witha=11.074(3),b=10.353(4),c=17.616(4)Å,=94.96(2)°,V=2012.1Å3,D
calc=1.27 g cm–3 and=0.55 cm–1 forZ=4. Least-squares refinement of 1371 observed [F
05 (F
0)] reflections led to the final agreement index ofR=0.052. A twofold disorder was observed for the 1-acetoxy group whereas the 2-acetoxy group was ordered. CompoundB, (1,2,4)-1,2-diacetoxy-4-(2-methoxyphenyl)-8-methoxy-l,2,3,4-tetrahydronaphthalene, C22H24O6,M
r=384.43, crystallizes in the monoclinic space group, P21/c, witha=16.209(2),b=10.076(1),c=13.357(4)Å,=111.41(2)°,V=2030.9Å3,D
calc=1.26 g cm–3 and=0.54 cm–1 forZ=4. A final agreement index ofR=0.045 was realized by least-squares refinement of 1486 observed [F
o5 (F
o)] reflections. Intermolecular interactions in the cell lattices of compoundsA andB are noted. The title compoundsA andB were prepared by manganese(III) acetate oxidative dimerization of two molecules of 4-methoxystyrene and 2-methoxystyrene, respectively. 相似文献
7.
8.
Abstract
The title compound (I), 4-(2,4-dihydroxybenzlideneamino)-5-methyl-2H-1,2,4-triazol-3(4H)-one was characterized by single crystal X-ray diffraction. This crystal is monoclinic, space group P21/c with a = 10.1447(7) ?, b = 7.0972(3) ?, c = 14.6726(10) ?, β = 98107(5)°, V = 1045.85(11) ?3, Z = 4, D c = 1.487 g/cm3, F 00 = 488, R = 0.039 and wR = 0.1025, S = 1.003, T = 293 (2) K. The title molecule is planar: the angle between the triazole ring and benzene ring is 179.1(1)°. The crystal structure contains two intramolecular (O–H···N and C–H···O) and three intermolecular interaction (O–H···N, N–H···O, and C–H···O). In addition, there is also π–π interactions. 相似文献9.
J. M. Buisine 《Molecular Crystals and Liquid Crystals》2013,570(2-4):143-157
By using a metabolemeter, the phase transitions of bis-[4, 4′-n-heptyloxybenzylidene]-1, 4 phenylenediamine (HBPD) and terephthalylidene-bis-[4-n-decylaniline] (TBDA) have been studied. The weakly first order phase transitions (SG-SF and SF-SI) and the narrowly separated phase transitions (SC-SA and SA-I) of TBDA are detectable. For HBPD, both transitions SG-SI and SI-SC are individually observed and the enthalpy changes are deduced from pressure increments at the tranformations: two triple points are detected, one directly by a change of slope in the drawing of the equilibrium curves. The pressure-temperature phase diagrams are given; for each transiton, the volume increases on increasing the temperture. 相似文献
10.
Rajnikant Dinesh Mousmi M.B. Deshmukh S.S. Patil Anshu Sawhney 《Journal of chemical crystallography》2004,34(10):693-696
The three-dimensional molecular and crystal structure of 2-(2'-propanonylthio)3-(o-methyl phenyl)quinazol-4(3H)-one has been determined by X-ray crystallographic methods. This compound crystallizes in the orthorhombic space group Pbca with unit cell parameters: a=9.649(5), b=30.102(10), c=11.403(9)Å. It has been solved by direct methods and refined to a residual index of 0.054. The magnitude of torsion along C16— C11— N3— C4 bond is 93.5(4)°. The dihedral angle between the plane comprising all the ring atoms of quinazoline moiety and the atoms of the methyl substituted phenyl ring is 94.12(1)°. The crystal structure is stabilized by one intramolecular C— HsO interaction and three intermolecular C— HsN contacts. 相似文献
11.
J. Llorca E. Molins C. Miravitlles V. Cody J. C. Wallet E. M. Gaydou 《Journal of chemical crystallography》1993,23(6):481-484
7-Hydroxy-2,3,4-trimethoxyflavone, (C18H16O6),M
r
=328.32 crystallizes in the orthorhombic system, space groupPbna, with the following crystal data:a=8.853(2),b=12.870(2),c=26.293(3)Å,V=2996(1)Å3,Z=8, MoK, =0.67 cm–1,D
c
=1.454 g·cm–3,F(000)=1376,T=294K. The structure was solved by direct-methods and has been refined by full-matrix least-squares methods to a finalR value (F>(F)) of 0.0496. The molecule is not planar, the dihedral angle between the phenyl ring and the fused ring system is 27.3°. There are no intramolecular hydrogen bonds, but intermolecular short hydrogen contacts exist between hydroxyl hydrogen and carbonyl oxygen atoms. 相似文献
12.
Lingqin Han Wen-Hua Sun Leyong Wang Honggen Wang Yong Cui 《Journal of chemical crystallography》2003,33(3):159-163
Bis(2,6-(2,6-diisoproylanil)diformyl-4-chloro-phenolate) nickel(II) was prepared by the reaction of 2,6-(2,6-diisoproylanil)diformyl-4-chloro-phenol with nickel chloride. The title complex crystallized in P21/c, with cell dimensions a = 9.962(2) Å, b = 12.087(3) Å, c = 24.445(6) Å, and = 97.032(5), giving a volume of 2921.4(13) Å3. The bis(2,6-(2,6-diisoproylanil)diformyl-4-chloro-phenolate) nickel(II) adapts an ideal parallelogram, in which the Ni atom is coordinated with two phenolic oxygen atoms [O(1), O(1A)] and two imino nitrogen atoms [N(1), N(1A)]. 相似文献
13.
Simon G. Bott Sang-Woo Lee Kaiyuan Yang Michael G. Richmond 《Journal of chemical crystallography》2005,35(3):203-209
The reducing agent [Et3BH][Li] reacts with diag-CpRe(CO)2Br2 in THF at –78C by polyene ring attack to give the anionic rhenium(I) compound [(4-C5H6)Re(CO)2Br2]–. Monitoring the reaction by low-temperature IR spectroscopy has revealed that the reaction between diag-CpRe(CO)2Br2 and hydride is instantaneous and that the known compounds CpRe(CO)2Br– and CpRe(CO)2Br(H) are not formed as the principal reduction products. The reduced compound [(4-C5H6)Re(CO)2Br2]– is extremely temperature sensitive and decomposes upon warming to afford low yields of CpRe(CO)3. We have explored the reactivity of the hydride reduction product with added CO and have isolated and structurally characterized the anionic tetracarbonyl compound trans(Br)-[Re(CO)4Br2]– as the tetraphenylphosphonium salt. trans(Br)-[Re(CO)4Br2][PPh4] crystallizes in the monoclinic space group C2/c, a = 16.908(2) Å, b = 7.1579(7) Å, c = 23.543(2) Å, = 96.144(9), V = 2832.9(5) Å3, Z = 4, Dcacl = 1.870 g/cm3; R = 0.0419, Rw = 0.0450 for 1629 observed reflections with I > 3(I). The reaction between the product of hydride reduction and dppe is shown by IR and 31P NMR spectroscopies to produce mer-cis-BrRe(CO)2(2-dppe)(1-dppe). 相似文献
14.
Ahmad T. Kabbani Michael J. Zaworotko Heba Abourahma Rosa D. Baily Walsh Hassan H. Hammud 《Journal of chemical crystallography》2004,34(11):749-756
The title compound, [Cu2(II)(4-Cl-3-NO2–C6H3CO2)4(CH3OH)2] or [Cu2(4-chloro-3-nitrobenzoate)4(MeOH)2] has been prepared and its structure determined using X-ray crystallography. The complex crystallizes in the triclinic space group P-1 with a = 9.6887(9)Å, b = 10.6448(9)Å, c = 11.4194(10)Å, = 108.094(2), = 110.682(2), = 105.055(2), V = 952.691(15)Å3, and Z = 1. The structure consists of centrosymmetric dimers in which the Cu(II) atoms display a square pyramidal CuO5 coordination, with four carboxylate O atoms in the basal plane [CuO 1.951(2)–1.968(2)Å] and the methanol O atoms in the apical position [CuO 2.170(2)Å]. The Cu atoms are 2.614(1)Å apart and are bridged by four benzoate groups. The discrete dimers are extended into 1D chains that result from hydrogen bonding between the coordinated methanol on one Cu(II) dimer and the nitro substituent on an adjacent Cu(II) dimer. The chains are interdigited and held by – stacking interactions forming 3D supramolecular array. 相似文献
15.
Antonio Jesús Martínez-Martínez María Teresa Chicote Delia Bautista 《Journal of chemical crystallography》2011,41(12):1961-1967
Abstract
The crystal structures of trans-[PdI{C=N(Xy)CH(R)NHC6H4-2}(CNXy)2]OTf (R = Me (1·CHCl3) space group P-1, a = 8.7665(4) ?, b = 15.5346(8) ?, c = 16.2415(8) ?, α = 72.698(2)o, β = 78.310(3)o, γ = 88.310(2)o, CH = CH2 (2·0.5Et2O) space group P21/c, a = 15.7868(6) ?, b = 14.5066(6) ?, c = 18.5814(7) ?, β = 106.707(2)o, C6H4Me-4 (Tol) (3) space group P-1, a = 11.96075(5) ?, b = 12.9452(51) ?, c = 13.1263(5) ?, α = 93.306o, β = 95.822(2)o, γ = 94.572(2)o) have been measured. The structural data suggest the existence of some electron delocalization over the heterocyclic ring, the extension of which seems to depend on the R substituent. The complex [PdI{C6H4(N=CHTol)-2}(bpy)] (Tol = C6H4Me-4, bpy = 2,2′-bipyridine, 4) is the fourth imino-substituted aryl palladium complex. Complex 4 crystallizes in triclinic P-1 with a = 8.7873(5) ?, b = 8.8936(5) ?, c = 13.8375(8) ?, α = 90.116(2)o, β = 92.760(2)o, γ = 106.243(2)o. 相似文献16.
Jesús Valdés-Martínez Simón Hernández-Ortega Anne K. Hermetet Lily J. Ackerman Carmina A. Presto John K. Swearingen Diantha R. Kelman Karen I. Goldberg Werner Kaminsky Douglas X. West 《Journal of chemical crystallography》2002,32(11):431-438
Reactions of 2-aminopicolines with 2- and 4-tolyl isothiocyanates yielded N-2-(4-picolyl)-N-4-tolylthiourea, 1, N-2-(3-picolyl)-N-4-tolylthiourea, 2, and N-2-(4-picolyl)-N-2-tolylthiourea, 3. Compound 1 is monoclinic, of space group P21/c with a = 7.456(1) Å, b = 13.135(3) Å, c = 13.959(3) Å, = 104.99(3)°, and V = 1320.5(5) Å3 with Z = 4, for d
calc = 1.294 g/cm3. Compound 2 is triclinic, of space group
with a = 6.877(3) Å, b = 7.590(5) Å, c = 13.213(9) Å, = 78.38(2)°, = 77.96(4)°, = 86.36(4)°, and V = 660.5(7) Å3 with Z = 2, for d
calc = 1.294 g/cm3. Compound 3 is monoclinic, of space group P21/c with a = 12.604(2) Å, b = 15.592(3) Å, c = 6.875(2) Å, = 91.05(2)°, and V = 1350.9(2) Å3 with Z = 4, for d
calc = 1.265 g/cm3. The three thioureas are found in both solid state and solution in a conformation resulting from intramolecular
hydrogen bonding. Compounds 1 and 3 present an intermolecular hydrogen bond involving the thione sulfur and the NH hydrogen, which is not present in 2 owing to the steric hindrance of the methyl group in the phenyl ring. The geometry of the molecule is affected by the position of the methyl groups on the pyridine and aryl rings. 相似文献
17.
L. B. Serezhkina E. V. Peresypkina A. V. Virovets A. G. Verevkin D. V. Pushkin 《Crystallography Reports》2009,54(2):259-266
Single crystals of the compounds (C3N6 H7)4(CN3H6)2[UO2(CrO4)4] · 4H2O (I) and (H3O)6[UO2(CrO4)4] (II) are synthesized, and their structures are investigated using X-ray diffraction. Compound I crystallizes in the triclinic system with the unit cell parameters a = 6.3951(8) ?, b = 10.8187(16) ?, c = 16.9709(18) ?, α = 93.674(4)°, β = 97.127(4)°, γ = 92.020(4)°, space group, P
Z = 1, V = 1161.6(3) ?3, and R = 0.0470. Crystals of compound II belong to the monoclinic system with the unit cell parameters a = 14.3158(4) ?, b = 11.7477(3) ?, c = 13.1351(4) ?, β= 105.836(1)°, space group C2/c, Z = 4, V = 2125.2(1) ?3, and R = 0.0213. The uranium-containing structural units of crystals I and II are mononuclear anionic complexes of the composition [UO2(CrO4)4]6− with an island structure, which belong to the crystal-chemical group Am
14 (A = UO2+2, M
1 = CrO2−4) of the uranyl complexes. The [UO2(CrO4)4]6− anionic complexes are joined into a three-dimensional framework through the electrostatic interactions with outer-sphere
cations and a system of hydrogen bonds.
Original Russian Text ? L.B. Serezhkina, E.V. Peresypkina, A.V. Virovets, A.G. Verevkin, D.V. Pushkin, 2009, published in
Kristallografiya, 2009, Vol. 54, No. 2, pp. 284–290. 相似文献
18.
An homologous series of mesomorphic compounds, the I-(4-alkoxy or alkyl-benzoyloxyphényl)-2-(4′-pentylphenyl)-ethanes, has been synthesized. The compounds with R = alkyl have low-melting points and wide mesomorphic ranges, for example from 33.5°C to 106.5C. The compounds with R = alkoxy exhibit a smectic polymorphism; for example a compound of this series is successively smectic B, F and C. The influence of the central linkage when the ethane group is replaced by an ester, single bond, ethylene, azomethine, azo, methylenecetone or cetone groups, is discussed. 相似文献
19.
The synthesis and mesomorphic properties of a new series of 2,4-bis(4′-npentyloxybenzoyloxy)- benzylidine-4″ -n-alkoxyaniline (DC5An) are reported. The molecular structure of compounds was confirmed by FTIR, 1H-NMR, 13C-NMR, mass spectroscopy and elemental analysis. The mesomorphic properties were studied by differential scanning calorimetry (DSC) and polarizing optical microscopy (POM) measurements. All compounds of the series exhibit nematic (N) and smectic C (SmC) phases. The first four homologues (DC5A1-DC5A4) display a N mesophase, whereas the highest homologues (DC5A5-DC5A10) exhibit an enantiotropic dimorphism N and SmC phases. The mesomorphic properties of the present series are compared and discussed with other structurally related series. 相似文献
20.
E. M. Barrall Ii J. W. Goodby G. W. Gray 《Molecular Crystals and Liquid Crystals》2013,570(10):319-326
Re-examination of the bis-(4′-n-alkoxy-benzylidene)-1,4–phenylenediamines, particularly the heptyloxy homologue, by optical microscopy and differential scanning calorimetry has confirmed the existence of two hitherto unclassified smectic phases, which are now assigned the code letters J and K (SJ andSk 相似文献