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S. T. Malinovskii M. Z. Krimer E. P. Styngach Yu. M. Chumakov 《Crystallography Reports》2000,45(2):248-250
The crystal structure of the title compound is determined by X-ray diffraction studies. The structure is solved by the direct method. The experimental data are obtained on a DAR-UMB diffractometer by the θ-θ/2θ scan technique using MoK α radiation. The crystal is monoclinic, a = 17.913(3) Å, b = 17.239(3) Å, c = 5.501(5) Å, γ = 74.4(3)°, space group P21/a, Z = 4 for C17H22N4O, and ρcalcd = 1.211 g/cm3. The molecule consists of the phenyl and triazole rings and the dimethylamino, carbonyl, and isopropyl groups attached to the rings. The dihedral angle between the rings is 67.4°. The carbonyl oxygen atom and the triazole ring are in the trans position relative to each other. The N-C-C-O torsion angle is 172.8°. The molecule is in the Z isomeric form. 相似文献
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Jerry P. Jasinski John M. Jasinski Daniel J. Crosby 《Journal of chemical crystallography》2003,33(5-6):365-374
The crystal structures of the three fluorene related molecules, (I) 2-(9,9-dipropylfluorene-2-yl)-9,9-dipropylfluorene, [Exalite 384, C38H42], (II) 2-(1,1-dimethylpropyl)-7-{4-[(1,1-dimethylpropyl)-9,9-diethylfluoren-2-yl] phenyl}-9,9-diethylfluorene, [Exalite 404, C50 H58], and (III) 2-(4-ethylphenyl)-7-[7-(ethylphenyl)-9,9-dipropylfluoren-2-yl]-9,9-dipropylfluorene, [Exalite 416, C54H58], have been determined. Structural details reveal a novel new bonding arrangement at the C2 atoms of symmetry-related fluorene moieties in all three molecules producing a linear type array with an inversion center connecting adjacent asymmetric units within each molecule. Exalite 384 is monoclinic, space group P21/c with a = 9.002(2) Å, b = 16.275(4) Å, c = 10.525(1) Å, = 103.05(1), and V = 1502.1(5) Å3 with Z = 4, for d
calc = 1.103 g/cm3. Exalite 404 is triclinic, space group P1 with a = 10.383(1) Å, b = 13.404(2) Å, c = 7.7007(9) Å, = 105.296(9), = 104.23(1), = 73.707(9), and V = 974.9(2) Å3 with Z = 2, for d
calc = 1.141. Exalite 416 is monoclinic, space group P21/c with a = 15.99(10) Å, b = 11.178(8) Å, c = 23.766(4) Å, = 104.21(4), and V = 4117(4) Å3 with Z = 4, for d
calc = 1.141 g/cm3. 相似文献
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E. Kendi S. Sara M. Yarim M. Ertan M. Lge B. Krebs 《Crystal Research and Technology》1997,32(6):857-863
The crystal and molecular structures of the title compounds have been determined by x-ray structure analysis. The compounds (I) and (II) crystallize in space groups P212121 and 12/a respectively. The structures were solved by direct methods and refined to R = 0.058 and R = 0.046. The saturated pyrimidine-2-one ring in both structures deviates from the planarity. There are two intermolecular hydrogen bonds in (I) and (II). The configuration at C4 in (I) is S. 相似文献
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The paper reports the refractive index and density data of N-(p-propoxybenzylidene)p-pentylaniline and N-(p-butoxybenzylidene)p-pentylaniline in the nematic and liquid phases. The orientational order parameters for these two compounds are discussed. 相似文献
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Yun J. Lee Jason R. King Bala Chandra Chenna Samuel B. OwensJr. Jason L. Freeman Gary M. Gray Sadanandan E. Velu 《Journal of chemical crystallography》2009,39(12):902-907
Abstract
Details of the synthesis and crystal structure determination of (E)-2-(7-(3-(thiophen-2-yl)acrylamido)-2,3-dihydro-5-oxobenzo[e][1,4]oxazepin-1(5H)-yl)ethyl acetate are presented. The compound crystallizes in the triclinic P−1 space group (a = 8.3377(17), b = 9.792(2), c = 12.469(3) ?, α = 96.39(3)°, β = 108.50(3)°, γ = 97.68(3)°, V = 943.9(3) ?3, Z = 2). Interesting features of the structure include intermolecular hydrogen bonding between the amide proton on one molecule and the carbonyl oxygen of the dihydrooxazepinone ring on an adjacent molecule, the boat conformation of the dihydrooxazepinone ring, and π-π stacking between thiophene and phenyl rings on adjacent molecules with a distance between centroids of 3.79(2) ?. 相似文献8.
Maciej Kubicki Grzegorz Dutkiewicz A. S. Praveen Anil N. Mayekar B. Narayana H. S. Yathirajan 《Journal of chemical crystallography》2012,42(5):432-437
Abstract
The Schiff base, 4-{(2E)-2-[1-(4-methoxyphenyl)ethylidene] hydrazinyl}-8-(trifluoromethyl)quinoline, crystallizes in two polymorphic forms depending on the solvent. One of these forms is monoclinic (1M), space group P21/c with a = 10.2906(10) ?, b = 8.9211(7) ?, c = 18.4838(15), β = 97.271(8)°, and the other is orthorhombic (1O), space group Pbca, unit-cell parameters: a = 13.6485(12) ?, b = 9.0588(9) ?, c = 27.400(2) ?. The molecules in either crystalline form have similar bond lengths and angles, but one is nearly planar while the other has a significant twist. In monoclinic form the dihedral angle between terminal ring planes is 17.26(8)° while in the orthorhombic one it is 26.11(5)°, and in this latter case the central chain is almost coplanar with the quinoline ring system while in the former these two planes are significantly twisted. The crystal structures of both forms are determined by the interplay of van der Waals forces and weak directional interactions C–H···F, π···π stacking, and—in the case of 1M—short intermolecular C–F···N contact. The crystals of 1M decomposes slowly into the powder while the other form is stable. The powder diffraction pattern of the product of decomposition of 1M is similar to that calculated for 1O. This suggests that the decomposition is a consequence of the phase transition of the less stable monoclinic into more stable orthorhombic form. 相似文献9.
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4-(E)-2-[3-(3-[(E)-2-(4-cyanophenyl)-1-diazenyl]hexahydro-1-pyrimidinylmethyl)hexahydro-1-pyrimidinyl]-1-diazenylbenzonitrile (1) has been synthesized by reaction of p-cyanobenzene diazonium chloride with a mixture of formaldehyde and 1,3-propanediamine. The crystal structure has been determined by single crystal X-ray diffraction analysis. The bis-triazene (1) adopts a folded conformation, similar to previously studied ethylenediamine analogues, and there is evidence of -stacking in the crystal packing. The two planar phenyltriazenyl groups are almost parallel, forming an angle of 6.6(1), and display weak intermolecular s interactions between molecules. This result establishes the structure of the product of this diazonium coupling reaction as the 1-(1-hexahydropyimidinylmethyl)hexahydropyrimidine derivative and not the alternate tetraazabicyclo[5.5.1]tridecane derivative. Crystal data: 1C23H26N10, monoclinic, space group P21/c, a = 10.717(1) Å, b = 7.749(1) Å, c = 28.252(2) Å, = 97.223(2), V = 2327.5(5) Å3, for Z = 4. 相似文献
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Ilya N. Egorov Vladimir L. Rusinov Pavel A. Slepukhin Oleg N. Chupakhin 《Journal of chemical crystallography》2010,40(4):387-390
Abstract
The diastereoselective synthesis, NMR and X-ray structure of (S)-2-((S)-2-(N-Ts-amino)-3-methylbutanoyl)-3-(1H-indol-3-yl)-6-phenyl-3,4-dihydro-1,2,4-triazin-5(2H)-one—a potential antivirus agent are reported. The compound crystallizes in the triclinic space group P1 with unit cell parameters: a = 5.9259(6) ?, b = 9.6370(12) ?, c = 12.9541(9) ?, α = 109.210(9)°, β = 90.804(7)°, γ = 105.074(10)° and Z = 1. 相似文献12.
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G. Mazumder M. De A. Mukhopadhyay A.K. Das S.K. Mazumder V. Bertolasi R.F. Schinazi 《Journal of chemical crystallography》1999,29(7):837-839
The compound, 1-(ethoxymethyl)-6-(phenylselenyl)-5-ethyl uracil, crystallizes in the monoclinic space group P21/n with unit cell parameters a = 5.304(1), b = 21.261(4), c = 13.996(4) Å, = 94.30(2)°, and Z = 4. The acyclic chain C1, O4, C4, C5 is in fully extended form and nearly perpendicular to the uracil base. The molecules are held together by van der Waal's forces. 相似文献
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The reaction between AgNO3 and 1-(t-butyl)-2-benzoylaziridine (tBBA) leads to the formation of bis-(1-(t-butyl)-2-benzoylaziridine) nitrato silver (I) which is a new metal aziridine derivative. The crystal structure was established by X-ray diffraction. [Ag(tBBA)2(NO3)] crystallizes in space groupC2221 witha=11.877(6),b=13.560(4),c=16.923(4)Å andZ=4. The silver atom is six-coordinated by two N atoms of two aziridine rings (Ag-N=2.39(1)Å), two O atoms of two benzoyl groups (Ag-O=2.60(1)Å) and two O atoms of the nitrato group (Ag-O=2,60(1) Å). The coordination around the silver atom defines a very distorted octahedron with the C2 symmetry. The twofold axis passes through one O and the N nitrato atoms, and the silver atom. The nitrato group and tBBA act as bidentate ligands. These results are in contrast with our previous studies on aziridine zinc (II) complexation where the zinc atom is not coordinated by the benzoyl group. 相似文献
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Jerry P. Jasinski Ray J. Butcher Anil N. Mayekar H. S. Yathirajan B. Narayana B. K. Sarojini 《Journal of chemical crystallography》2009,39(10):761-765
Abstract The title compound, C18H18BrN3O3S, a derivative of 1,3,4-oxadiazole, crystallizes in the triclinic space group P-1 with unit cell parameters a = 6.8731(3), b = 8.9994(4), c = 15.7099(6) ?, α = 92.779(3)°, β = 130.575(3)°, γ = 107.868(4)°, Z = 2. The dihedral angle between the mean planes of the planar naphthyl and morpholine (chair) rings with the planar oxadiazol
ring is 50.1(8) and 76.8(6)°, respectively. The planar naphthyl ring is twisted 52.2(5)° with the mean plane of the morpholine
ring. A group of four intermolecular close contacts are observed between a bromine atom and hydrogen atoms from the closely
packed naphthyl, morpholine and oxy–methyl groups in the unit cell. These molecular interactions in concert with an additional
series of π–π stacking interactions that occur between the center of gravity of the two 6-membered rings of the naphthalene
group influence the twist angles of each of these three groups. A MOPAC AM1 calculation of the conformation energy of the
crystal structure [226.0128(9) kcal] compared to that of the minimum energy structure after geometry optimization [29.9744(1) kcal]
reveals a significantly reduced value. The twist angles of the three groups above also change after the AM1 calculation giving
support to the influence of both intermolecular C–H···Br short-range interactions and Cg π–π stacking interactions on these
angles which therefore play a role in stabilizing crystal packing.
Graphical Abstract Crystal structure of 5-{[(6-bromonaphthalen-2-yl)oxy]methyl}-3-(morpholin-4-ylmethyl)-1,3,4-oxadiazole-2(3H)-thione, C18H18BrN3O3S, is reported and its geometric and packing parameters described and compared to a MOPAC computational calculation.
Electronic supplementary material The online version of this article (doi:) contains supplementary material, which is available to authorized users. 相似文献
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Sharma Devinder K. Subbulakshmi K. N. Narayana B. Sarojini B. K. Anthal Sumati Kant R. 《Crystallography Reports》2017,62(7):1148-1151
Crystallography Reports - 2-(4-Chlorophenyl)-3-(phenylamino)-5-(thiophen-2-ylmethylidene)-3,5-dihydro-4H-imidazol-4-one, C20H14N3OSCl was synthesized and its crystal structure was determined by... 相似文献
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Seik Weng Ng Abdul Hamid Othman Sri Nurestri Abdul Malek 《Journal of chemical crystallography》1994,24(5):331-335
1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione crystallizes in the triclinic space group
(a=5.4233(5),b=13.910(1),c=17.036(1) Å, =68.311(6), =80.854(7), =78.760(8)°) as two independent enolic tautomers in which the hydroxyl and phenolic protons are hydrogen bonded to the ketonic oxygen atom. The structure was refined toR=0.039 for 2085I3(I) reflections. 1-(1,3-Benzodioxol-5-yl)-3-(2,4-dimethoxyphenyl)-1,3-propanedione, which belongs to the triclinic
space group (a=7.3990(7),b=8.1239(5),c=14.004(1) Å, =86.673(6). =88.574(7), =64.885(7)°) also exists in the enolic form. The structure was refined toR=0.040 for 1564I3(I) reflections. 相似文献
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Ajay Pal Singh Pannu Maninder Singh Hundal 《Journal of chemical crystallography》2011,41(10):1447-1450
Abstract
The Schiff base C10H13N3O2S is monoclinic, having unit cell parameters a = 9.788(1) ?, b = 9.615(1) ?, c = 12.605(1) ?, β = 108.41(1)° and V = 1125.56(2) ?3 and belongs to P21/n space group. The molecule is almost planar. The two hydroxyl groups present on the phenyl ring are involved in intermolecular H-bonding, which results in the stacking of molecules in the anti-parallel fashion leading an interesting network of channels. Besides this C–H⋯π and π–π (edge to edge) interactions appear to provide stability to the crystal lattice. 相似文献19.
Antonio Luiz Braga Oscar E.D. Rodrigues Daniel J. Emmerich Claudio C. Silveira Manfredo Hörner Ezequiel M. Vazquez-Lopez 《Journal of chemical crystallography》1999,29(6):677-680
The reaction between 1-phenylsulphenyl-2-phenylethyne and p-toluenesulfonic acid in methylene chloride gives (Z)-1-(phenylsulphenyl)-2-phenylethenyl p-toluenesulfonate (1) in good yields. This reaction is both a regio- and a stereospecific cis addition, confirmed by X-ray crystal structure analysis of the title compound. 1 crystallizes in the monoclinic space group P21/n with the lattice parameters a = 10.556(3), b = 9.730(3), c = 19.687(3) Å, = 105.05(2)°, V = 1952.7(8) Å3, and Z = 4. The results of elemental analysis, IR and NMR spectroscopy are included. 相似文献
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X. L. Zhang 《Crystallography Reports》2013,58(1):119-121
A new complex CuL 2 [HL = 2-((E)-(2-(pyridin-2-yl)ethylimino)methyl)-6-bromo-4-chlorophenol] was synthesized, and its structure (C28H22Br2Cl2CuN4O2, Mr = 740.76) was determined by single-crystal X-ray diffraction analysis. The crystal belongs to the triclinic system, space group $P\bar 1$ , with a = 5.157(6), b = 12.090(1), c =12.310(1) Å, α = 113.962(2)°, β = 96.7910(10)°, γ = 90.0300(10)°, V = 695.4(8) Å3, Z = 1, R = 0.0481. The complex molecules are linked via the weak C-H...N hydrogen bonds, leading to the formation of one dimension (1D) chains along the a axis. 相似文献