共查询到20条相似文献,搜索用时 31 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.
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
3.
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
4.
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
5.
6.
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
7.
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
8.
Oscar F. Vázquez-Vuelvas David Morales-Morales Juan M. Germán-Acacio Mikhail Tlenkopatchev Armando Pineda-Contreras 《Journal of chemical crystallography》2011,41(3):419-424
Abstract
Two new 1,3,3-trimethyl-2-methylene-2,3-dyhidro-1H-indole derivatives, (E)-2,3-dihydro-2-(4-cyanophenylacylidene)-1,3,3-trimethyl-1H-indole, (I), and (E)-2,3-dihydro-2-(4-chlorophenylacylidene)-1,3,3-trimethyl-1H-indole, (II), have been synthesized and their crystal structure determined by single crystal X-ray diffraction. (I), C20H18N2O, crystallizes in a monoclinic space group, P21/c, with unit cell parameters a = 9.882 (3), b = 15.614(4), c = 11.181(3) ?, β = 106.691(4)°, Z = 4. (II), C19H18Cl N O, crystallizes in a monoclinic space group, P21/n, with unit cell parameters a = 14.6722(19), b = 7.2597(9), c = 16.304(2) ?, β = 111.249 (2)°, Z = 4. The molecules consist of a enaminoketone group formed by a Fischer base 1,3,3-trimethyl-2-methylene-2,3-dihydro-1H-indole bonded, at the exocyclic electron-rich β-carbon atom of the indole moiety, with the benzoyl chloride derivatives substituted at para-positions with cyano and chloro groups. The molecules adopt a s-cis conformation with respect to the C=O bond towards the C=C bond, and a E configuration about the latter indole exocyclic alkene C–C bond. Intermolecular arrangement of the crystals show, for (I) an antiparallel stacking mode favored by the formation of weak C–H···π interactions involving the phenyl ring attached to the carbonyl group and the phenyl of the indole fragment in a head-to-tail mode, whereas, (II) present an weak C–H···Hal interaction. 相似文献9.
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
10.
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
11.
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
12.
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
13.
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
14.
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
15.
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
16.
以柠檬酸为螯合剂,采用一种简单的溶胶-凝胶法,成功的合成了蓝色透明的Nd-Ce-Cu-O体系的凝胶,保证了各元素在分子级别的均匀混合。采用红外光谱仪、热分析和XRD对实验过程和产物进行了分析。结果表明,对干凝胶及粉体的分析结果显示金属离子与柠檬酸螯合形成金属-柠檬酸螯合物,这些螯合物又通过酯化反应相互聚合成胶体粒子。干凝胶在30~600℃的温度区间内有五个失重过程。在600℃下已经合成了Nd1.85Ce0.15CuO4-δ粉体,该合成温度远低于固相法,此外通过谢勒公式计算得在600℃、700℃和1000℃下煅烧获得的粉体的平均粒径分别是18.2nm,31.1 nm和60.5 nm。 相似文献
17.
J. M. M. Smits Paul T. Beurskens J. R. M. Smits R. Plate H. Ottenheijm 《Journal of chemical crystallography》1988,18(1):15-24
The structure of the title compound, C23H24N4O3, was determined by X-rays.M
r
=404.47, orthorhombic, space groupPna21; unit cell dimensionsa=9.0386(4),b=28.0249(14),c=7.8936(9) Å,V
c
=1999.49(3) Å3,Z=4,D
x
=1.344 Mg m–1. CuK radiation (graphite crystal monochromator, =1.54178 Å),(CuK)=0.699 mm–1,F(000)=856,T=295 K. Final conventionalR-factor=0.030,R
w
=0.037 for 3215 unique reflections and 366 variables. The structure was solved by automated rotation functions in vector space, usingDirdif. The absolute configuration of the structure is reported. 相似文献
18.
Racemic 4-O-methanesulfonyl-myo-inositol 1,3,5-orthoformate was prepared by methanolysis of racemic 2,4-di-O-benzoyl-4-O-methanesulfonyl-myo-inositol 1,3,5-orthoformate, in the presence of triethylamine. The diol crystallizes in space group P212121 with cell dimensions a = 6.094(1), b = 6.502(2), c = 25.947(3) Å, V = 1028.1(4) Å, Z = 4. The molecular crystals show both intra- and intermolecular O—H···O short contacts. The methine and the methyl hydrogens are involved in several C—H···O interactions. 相似文献
19.
A facile synthesis of S-(+)-4-(2′-methylbutyl)phenol and its interaction with a number of different acids are used to provide a wide variety of new chiral nematic liquid crystals. These new cholesterogens display a range of liquid crystal and other physical properties, and are potentially useful for application in display device and other technologies. Of particular interest in this respect are the materials containing two chiral centres and which therefore have very small helical pitch lengths-as low as 0.1 μm. 相似文献
20.
Benyong Lou Xia Guo Qi Lin Jingjing Lin Yiting Chen 《Journal of chemical crystallography》2009,39(11):831-834