共查询到20条相似文献,搜索用时 15 毫秒
1.
Wei-Yin Sun Jian Fan Jun Hu Kai-Bei Yu Wen-Xia Tang 《Journal of chemical crystallography》2000,30(2):115-118
The molecule 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene (titmb) crystallizes as a monohydrate in the monoclinic space group C2/c with a = 20.888(4), b = 13.220(2), c = 14.385(2) Å, = 90.36(1)°. Two of three imidazole groups are on one side of the central benzene ring, and the other one is on the opposite side. The crystal packing of titmb is stabilized by O-H--N hydrogen bonding between the water molecule and nitrogen atoms of the imidazole group. The complete 1H and 13C NMR assignments for titmb were carried out by 2D NMR spectral measurements. 相似文献
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Li Zhong-Lin Feng Rui Fan Sheng-Qing Zhang De-Shuai Yang Qing-Qing Zhao Fang-Hua 《Journal of chemical crystallography》2022,52(1):97-104
Journal of Chemical Crystallography - Two new coordination polymers (CPs), namely, {[Zn(tib)(SO4)]·2H2O}n (1) and {[Cd(tib)(2,6-pydc)(H2O)]·H2O}n (2), have been hydrothermally synthesized... 相似文献
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J.-F. Lu C.-B. Zhao J. Shi L.-X. Jin G.-X. Hua H.-G. Ge 《Crystallography Reports》2017,62(7):1051-1054
The title compound, C24H33Cl3N6O12(ClO4)3, was synthesized and structurally characterized by elemental analysis, IR, MS, HMR and single crystal X-ray diffraction. The crystals are triclinic, sp. gr. P1, Z = 2. The crystal structure is stabilized by C–H···O hydrogen-bonds forming a three-dimensional network. The preliminary biological test showed that the title compound had anti-Mycobacterium phlei 1180 activity. 相似文献
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Trans-2,4,6-tris(trichloromethyl)-1,3,5-trithian, (CCl3·CHS)3, has been prepared free from persistent impurification bycis-trans-2,4,6-tris(trichloromethyl)-1,3,5-oxadithian and its conformation determined by single crystal x-ray crystallography. The title compound is orthorhombic,Pbca, a=10.479(10),b=27.957(14),c=11.093(3) Å,V=3250 Å3,Z=8. The structure was solved by direct methods, from data collected at room temperature on an Enraf-Nonius CAD4 diffractometer, and refined by full-matrix least squares to a finalR value at 0.074 using 1186 reflections. The molecule exhibits a twist boat conformation with the –CCl3 groups occupying pseudoequatorial positions. The torsion angles in the trithian ring are successively 29(1), –79(1), 41(1), 41(1), –84(1), 39(1)°. Average values are: S-C 1.82(2), C(ring)-C(Cl3) 1.56(4), C-Cl 1.76(2) Å, S-C-S 112.7(2)°. The C-S-C angles are 97.4(7), 101.4(7), 97.3(7)°. 相似文献
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S. J. Archer H. M. N. H. Irving K. R. Koch L. R. Nassimbeni 《Journal of chemical crystallography》1985,15(4):333-349
-Parabutylchloral (2,4,6-tris(1,1,2-trichloropropyl)-1,3,5-trioxane, C12H15Cl9O3) crystallizes in the orthorhombic space groupP212121 (No. 19) witha=12.165(6),b=9.964(5),c=17.433(9) Å,Z=4. The finalR value is 0.043 for 1667 observed reflections.-Parabutylchloral crystallizes in the orthorhombic space groupPna21 (No. 33), witha=12.387(6),b=10.488(5),c=16.605(8) Å,Z=4. The finalR value is 0.047 for 1417 observed reflections.Unlike the geometric isomers- and-parachloral (CCl3CHO)3 which exist in boat andcis,cis-chair conformations, the- and-forms of parabutylchloral (CH3CHClCCl2CHO)3 are now shown by X-ray crystallography not to be geometric isomers. Both forms exist incis,cis-chair conformations and the isomerism arises from the chirality of the side chains at the-carbon atoms. In the-form only two of the side chains have the same chirality, but in the-form the chirality at all the-carbon atoms is the same. The X-ray results are supplemented by1H and13C nuclear magnetic resonance spectroscopy and by mass spectrometry.We thank the CSIR (Pretoria) for collecting the diffractometer data, the CSIR and the University of Cape Town for research grants, Dr. M. L. Niven for crystallographic assistance, and Miss C. Angus for preparing parabutylchloral and separating the isomers. The 500 MHz NMR data are courtesy of Mr. Ivan Antonowitz of the CSIR. 相似文献
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I. S. Ahmed Farag A. I. El-Shora M. F. Abdel-Megeed V. B. Rybakov 《Crystal Research and Technology》1993,28(6):825-830
1-(4-pyridylmethyl)-2,4,6-triphenyl pyridinium perchlorate crystallizes in space groups P1 with 3 molecules per asymmetric unit. The cell parameters obtained are: a = 12.142(3), b = 16.972(4), c = 20.229(7) Å, α = 83.66(4), β = 74.83(3), and γ = 69.47(2)°. The crystal structure was determined using the direct methods technique. Anisotropic refinement was undertaken using block diagonal least squares. In the final cycle of the refinement the reliability factor was found to be R0 = 0.084 for 3982 reflections with I ≧ 3σ (I). All rings are planar within experimental errors. Rings B, C, D, and E are twisted with respect to the central plane. 相似文献
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I. S. Ahmed Farag A. I. El-Shora M. F. Abdel-Megeed V. B. Rybakov 《Crystal Research and Technology》1992,27(4):509-512
The crystals of 1-(2-pyridymethyl)-2,4,6-triphenylpyridinium perchlorate are monoclinic, space group P 21/b. The unit cell parameters are a = 18.941(5), b = 19.502(6), c = 15.135(5),y = 115.99°(2), Z = 8, d0 = 1.31(3), dx = 1.319 g/cm3. The structure has been determined by direct methods and refined by block diagonal least squares to R0 = 0.08 for 2520 reflections. The phenyl rings in both molecules (I) and (II) are planar. These rings are twisted with respect to the central pyridyl rings. 相似文献
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Gang Wu Yan Wang Xiao-Feng Wang Hiroyuki Kawaguchi Wei-Yin Sun 《Journal of chemical crystallography》2007,37(3):199-205
Two complexes (H2bipy)[M2(TB)2(H2O)8]·5H2O (M = Mn 1, Zn 2) (bipy = 4,4′-bipyridine, H3TB = 1,3,5-tris(carboxymethoxyl)benzene) were synthesized by the reaction of the corresponding metal salt with ligand H3TB and 4,4′-bipy in an aqueous methanol solution at room temperature, respectively. Their structures were determined by single
crystal X-ray diffraction analysis. Both complexes 1 and 2 crystallize in the triclinic space group with the crystal parameters of 1: a = 9.725(12) ?, b = 10.651(13) ?, c = 10.882(13) ?, α = 91.72(2)°, β = 96.41(2)°, γ = 97.72(2)°, V = 1109(2) ?3, Z = 1 and 2: a = 9.610(10) ?, b = 10.55(2) ?, c = 10.83(2) ?, α = 91.60(4)°, β = 95.32(2)°, γ = 97.73(4)°, V = 1082(3) ?3, Z = 1. Complexes 1 and 2 have the same dinuclear structure, in which each metal atom is six coordinated with distorted octahedral geometry by two
oxygen atoms from two different TB3− ligands and four ones from four coordinated water molecules. The dinuclear units are further linked by hydrogen bonding and
π–π interactions to form the three-dimensional framework structure. 相似文献
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Yun-Feng Liu Wen-Jun Liang Xin-Hang Li Sheng-Nan Liu Ya-Qing Liu 《Molecular Crystals and Liquid Crystals》2014,593(1):253-260
Two chalcone compounds, namely (E)-1-phenyl-3-[(2,4,6-trimethylphenyl)]prop-2-en-1-one (1) and (E)-1-phenyl-3-[(4-trifluoromethylphenyl)]prop-2-en-1-one (2), have been synthesized and structurally characterized by elemental analysis, 1H NMR spectrum, and single-crystal X-ray diffraction analysis. The chalcone molecules in (1) and (2) have the common skeleton of 1,3-diaryl-2-propen-1-one and adopt an (E)-configuration about the C = C double bonds. In addition, X-ray analysis reveals that the π···π stacking interactions are well observed in the crystal structure of (1) and (2). 相似文献
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Doyle Britton 《Journal of chemical crystallography》1997,27(7):405-412
Trichlorotricyanobenzene-mesitylene (1/1) is monoclinic, space group P21/n; at ?88°Ca=10.509(3),b=14.863(7),c=11.518(3) Å, β=99.38(2)0,V=1775(2) Å3,D x =1.409(2) g cm?3,Z=4. Trichlorotricyanobenzene-benzene (1/3) is hexagonal, space group $P\bar 6$ ; at ?99°Ca=17.3914(3),c=7.2673(1) Å,V=1903.6(1) Å3,D x =1.2844(1) g cm?3,Z=3. In both complexes there are stacks of alternating trichlorotricyanobenzene and hydrocarbon molecules. In both complexes there are sheets of molecules perpendicular to the stacks. In the mesitylene complex these sheets contain equal numbers of both kinds of molecules with the trichlorotricyanobenzene molecules arranged in tapes. In the benzene complex the sheets contain only one kind of molecule or the other. The sheets containing the trichlorotricyanobenzene molecules have approximately linear C?N...Cl?C intermolecular interactions with N...Cl distances about 3.02 å. 相似文献
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Doyle Britton 《Journal of chemical crystallography》1991,27(7):405-412
Trichlorotricyanobenzene-mesitylene (1/1) is monoclinic, space group P21/n; at −88°Ca=10.509(3),b=14.863(7),c=11.518(3) ?, β=99.38(2)0,V=1775(2) ?3,D
x
=1.409(2) g cm−3,Z=4. Trichlorotricyanobenzene-benzene (1/3) is hexagonal, space group
; at −99°Ca=17.3914(3),c=7.2673(1) ?,V=1903.6(1) ?3,D
x
=1.2844(1) g cm−3,Z=3. In both complexes there are stacks of alternating trichlorotricyanobenzene and hydrocarbon molecules. In both complexes
there are sheets of molecules perpendicular to the stacks. In the mesitylene complex these sheets contain equal numbers of
both kinds of molecules with the trichlorotricyanobenzene molecules arranged in tapes. In the benzene complex the sheets contain
only one kind of molecule or the other. The sheets containing the trichlorotricyanobenzene molecules have approximately linear
C−N...Cl−C intermolecular interactions with N...Cl distances about 3.02 ?. 相似文献
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Crystallography Reports - The title compound, 1-(4-(5,6-dihydropyridazin-1(4H)-yl)phenyl)-N-methylmethanesulfonamide (C12H17N3O2S), was isolated as an impurity during the preparation of sumatriptan... 相似文献
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Sheng-Li Cao Jie Zhao Nan Zhang Yue Wang Yu-Yang Jiang Yu-Ping Feng 《Journal of chemical crystallography》2011,41(10):1456-1460
Abstract
The title compounds, 4-(3-nitropyridin-2-ylamino)phenol (I) and 4-(3-aminopyridin-2-ylamino)phenol (II), are two intermediates for the synthesis of a potential antitumor agent ABT-751. The reaction of 4-aminophenol with 2-chloro-3-nitropyridine yielded I which was converted into II by reduction. Instead of the Pd/C catalytic hydrogenation described in many literature, reduction with cheap sodium sulfide in aqueous media was utilized for shorting the reaction time and simplifying the operation. The crystal structures of the resultant compounds were determined by single-crystal X-ray diffraction. The compound I is crystallized in P21/c space group of monoclinic system, with a = 11.5236(19) ?, b = 8.7389(17) ?, c = 10.684(3) ? and α = 90.00°, β = 107.76(3)°, γ = 90.00°. The compound II is crystallized in Cc space group of monoclinic system, with a = 10.688(2) ?, b = 14.2181(18) ?, c = 7.9836(15) ? and α = 90.00°, β = 125.801(7)°, γ = 90.00°. In both crystal structures, the intermolecular N–H–O and O–H–N hydrogen bonds link the molecules, which effectively stabilize the structures. 相似文献20.