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1.
Núbia Boechat M?nica M. Bastos Lindalva C. Maciel Warner B. Kover Solange M. S. V. Wardell James L. Wardell 《Journal of chemical crystallography》2011,41(6):874-879
Abstract
The compounds, N-{2-[(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-chlorophenyl}acetamide (1: X = Cl) and N-{2([(5-amino-1,3,4-thiadiazol-2-yl)difluoromethyl]-4-bromo-phenyl}acetamide (1: X = Br), are isostructural. The molecules are near ‘‘V’’ shaped with the angles between the two aromatic planes ca. 84° in each case. The various intermolecular interactions, namely N–H···O, N–H···N, N–H···F, and C–H···N hydrogen bonds and C–H···π, C–Cl···π and C–O···π interactions, generate 3-D arrays. Compound (1: X = Cl) crystallizes in the monoclinic space group P21/c with a = 16.9032(7) ?, 10.2193(4) ?, c = 7.5227(4) ?, β = 100.179(3)° and Z = 4. Compound (1: X = Br) crystallizes in the monoclinic space group P21/c with a = 17.2119(4) ?, 10.2167(2) ?, c = 7.5677(2) ?, β = 100.326(2)° and Z = 4. 相似文献2.
Günseli Turgut Cin Seda Demirel Topel Abban Cakıcı Arzu Özek Yıldırım Ahmet Karadağ 《Journal of chemical crystallography》2012,42(4):372-380
Abstract
Two novel ferrocenyl substituted N-acetyl-2-pyrazolines, N-acetyl-3-(2-furyl)-5-ferrocenyl-2-pyrazoline (3) and N-acetyl-3-(2-thienyl)-5-ferrocenyl-2-pyrazoline (4), have been synthesized and characterized by FTIR, 1H-NMR, 13C-NMR techniques, elemental analysis and X-ray structure analysis. Thermal properties of these compounds have been determined by TGA, DTA and DSC analysis. Compound 3 (C19H18N2O2Fe) crystallizes in the monoclinic space group P21/c and Z = 4, with a = 8.6970(4) ?, b = 18.4725(9) ?, c = 11.0041(5) ?, β = 110.942(3)°. Compound 4 (C19H18N2OSFe) crystallizes in the orthorhombic space group Fdd2 and Z = 16, with a = 84.242(2) ?, b = 13.5416(5) ?, c = 5.9405(2) ?, β = 90°. In terms of crystal packing, each compound shows different molecular arrangement, which are stabilized by C–H···O intermolecular weak hydrogen bonds, and/or C–H···π interactions. 相似文献3.
A. V. Aparna Ch. Sarala Devi A. Padmaja B. Sireesha P. Raghavaiah 《Journal of chemical crystallography》2011,41(1):53-58
Abstract
Thiosemicarbazides and their derivatives are well known for their use in biological activity and many applications in pharmaceutical and industrial fields. The cyclization of 1-benzoyl-4-(2-nitrophenyl)-3-thiosemicarbazide (BNPTSC) in dimethylformamide (DMF) medium furnished N-(2-nitrophenyl)-5-phenyl-1,3,4-oxadiazole-2-amine (NPPOA). The chemical structure of the above substituted 1,3,4-oxadiazole has been assigned by IR, mass and X-ray diffraction studies. The XRD studies reveal the presence of four types of hydrogen bonds (N–H···O, N–H···N, C–H···O, C–H···N) in the crystal packing. The crystal system was found to be orthorhombic with a space group Pca2(1) and the unit cell dimensions are: a = 26.873(3) ?, b = 6.0827(7) ?, c = 7.8502(10) ?, α = 90°, β = 90°, γ = 90° and Z = 4. 相似文献4.
Núbia Boechat Maria de L. G. Ferreira Monica M. Bastos Ane L. S. Camilo Solange M. S. V. Wardell James L. Wardell Edward R. T. Tiekink 《Journal of chemical crystallography》2010,40(12):1137-1141
Abstract
The molecule in 4-cyclopropyl-4,5-dihydro-1H-1,2,3-triazole (I) is disposed about a mirror plane with the triazole ring lying in the plane and being orthogonal to the cyclopropyl ring. Considerable delocalization of π-electron density within the triazole ring is indicated by the pattern of bond distances in (I). The molecule of methyl 1-benzyl-1H-1,2,3-triazole-4-carboxylate (II) adopts a curved shape with the dihedral angle formed between the triazole and benzene rings being 63.23(8)°. By contrast to (I), localization of π-electron density within the triazole ring in (II) is indicated. Both (I), via N–H···N hydrogen bonding, and (II), via C–H···O and C–H···N interactions, associate in the solid state to form supramolecular chains. In (I), the chain is a zigzag with a flat topology, whereas in (II) the linear chain has a curved topology. Compound (I) crystallizes in the orthorhombic space group Pnma with a = 5.6470(2) ?, b = 7.3359(4) ?, c = 13.4404(7) ?, and Z = 4. Compound (II) crystallizes in the monoclinic space group P21/c with a = 12.1314(5) ?, b = 5.5951(2) ?, c = 16.4339(7) ?, β = 111.269(2)°, and Z = 4. 相似文献5.
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
6.
Manantesha Basanagouda Manohar V. Kulkarni Deepak Sharma Vivek K. Gupta 《Journal of chemical crystallography》2011,41(4):541-544
Abstract
The 4-(2-bromo-4-methyl-phenoxymethyl)-6-methylcoumarin (1) have been synthesized from bromination of corresponding 4-aryloxymethyl coumarin, which is a regioisomer of 4-(2-bromo-4-methyl-phenoxymethyl)-7-methylcoumarin (2) (CCDC-695895). The compound 1 crystallizes with triclinic space group P-1, a = 8.0943(3) ?, b = 9.3502(3) ?, c = 10.1476(4) ?, α = 90.234(2)°, β = 94.065(2)°, γ = 95.106(2)°, Z = 2 and compound 2 crystallizes with monoclinic space group P21/n, a = 8.465(5) ?, b = 13.649(5) ?, c = 13.304(5) ?, α = 90.000(5)°, β = 90.740(5)°, γ = 90.000(5)°, Z = 4. Both the compounds are planar with variation in their intermolecular hydrogen bonds between C–H···O and C–H···π. 相似文献7.
Zhu-Ping Xiao Rui-Qin Fang Tian Liu Xu-Dong Wang Ze-Jun Huang Mei-Lin Liao 《Journal of chemical crystallography》2011,41(8):1214-1217
Abstract
The title compound, C17H14ClF2NO2, crystallizes in monoclinic space group P21/c with unit cell dimension of a = 16.276(3) ?, b = 7.5030(15) ?, c = 13.812(3) ?, α = 90°, β = 111.11(3)°, γ = 90° and Z = 4. The structure of the title compound reveals a Z configuration with respect to the C=C double bond in aminoacrylate fragment. The molecule is stabilized by intramolecular N–H···F and N–H···O hydrogen bonds. In the ethyl 2-aryl-3-arylaminoacrylates, electronic properties of the substituents in the aniline motif clearly affected the attached C–N bond length, and such effect is very little relative to Z-/E-configuration with respect to the C=C double bond. 相似文献8.
Abstract
The synthesis and X-ray crystal structure of 2,4,6-trimethyl-1,3,5-tris(4-oxymethyl-1-formylphenyl)benzene (2) and the crystal structure of its core molecule, 1,3,5-tris(bromomethyl)-2,4,6-trimethylbenzene (1) are reported. The compounds 1 and 2 crystallize in the triclinic system with space group P ī. The lattice parameters of 1 and 2 are a = 9.454(2) ?, b = 9.478(4) ?, c = 9.573(2) ?, α = 116.53(2)°, β = 109.705(14)°, γ = 101.293(18)°, V = 658.5(4) and a = 15.7707(6) ?, b = 16.3646(5) ?, c = 18.2805(6) ?, α = 83.202(2)°, β = 66.0120(10)°, γ = 73.704(2)°, V = 4137.2(2), respectively. In the crystals of 1 and 2, there are one and three molecules in the asymmetric unit, respectively. The packing of the molecules in the solid is stabilized through van der Waals interactions in 1 and weak C–H···O and C–H···π interactions in 2. 相似文献9.
Abstract
N-(4-butyryl-3-hydroxyphenyl)acetamide monohydrate, (I), and 4-(4-chlorophenyl)-2-methyl-4-oxobutanoic acid, (II), are photochemically inert, which is a result of their conformation. The geometrical parameters describing the molecular conformation and possibilities of the Yang photocyclization in crystals have been calculated and discussed. Compound (I) forms double ribbons along the a axis, stabilized by hydrogen bonds and π⋯π interactions. Compound (II) forms dimers. (I): triclinic, space group \textP[`1] {\text{P}}\bar{1} , a = 6.9291(12) ?, b = 7.5736(16) ?, c = 13.0528(18) ?, α = 79.643(17)°, β = 85.818(15)°, γ = 63.97(2)°, Z = 2. (II): monoclinic, space group P21/c, a = 11.904(2) ?, b = 9.6508(12) ?, c = 10.666(2) ?, β = 110.64(2)°, Z = 4. 相似文献10.
Abstract
The aluminium(III) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Al2(μ-OH)2L4)]·6DMF·2HL (1·6DMF·2HL) (HL = 2-(2-hydroxyphenyl)benzimidazole), has been synthesized and characterized by X-ray crystallography. It crystallizes in monoclinic space group C2/c with cell parameters a = 23.6752(13) ?, b = 20.8253(12) ?, c = 18.1645(10) ?, α = 90°, β = 91.929(1)°, γ = 90°, Z = 4, V = 8950.8(9) ?3. The dimeric structure of 1, featuring [Al2(μ-OH)2] core has been studied with the density functional theory level (DFT) calculation and molecular orbital analyses. 相似文献11.
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
12.
Zhu-Ping Xiao Li-Cheng Yi Tian-Fang Yi Kai-Shuang Xiang Ze-Jun Huang Hai-Liang Zhu 《Journal of chemical crystallography》2012,42(4):323-329
Abstract
Crystalline hydrate of the title compound (5), C19H26N2O5·2(H2O), was structurally characterized by single crystal X-ray diffraction. It crystallizes in monoclinic system space group P 21/c with a = 7.3987(7) ?, b = 17.8691(16) ?, c = 17.0022(13) ?, β = 112.944(3)°, V = 2070.0(3) ?3, Z = 4, R 1 = 0.0592, wR 2 = 0.1016, and T = 298(2) K. The X-ray structure determination revealed that the center furanone ring is nearly coplanar with 3,4-dimethoxybenzene ring, making a dihedral angle of 0.860(69)°. Two kinds of centrosymmetric tetramers characterized by graph-set motifs of R 78(36) and R 46(32) are formed through O–H···O, O–H···N and C–H···O hydrogen bonding interactions, which generate a sheet of edge-fused rings parallel to the (011) plane. These sheets are further linked into a three dimensional network by C–H···π interactions. Nine 3-(3,4-dimethoxyphenyl)furan-2(5H)-ones were synthesized and fully characterized by elemental analysis, MS and 1H NMR. All of them were evaluated for antimicrobial activities against three Gram-positive organisms and a Gram-negative organism, and compound 5 was the most active against Staphylococcus aureus ATCC 25923. 相似文献13.
Abstract
The synthesis, characterization and crystal structure of the title compound, (S)-2-(2-hydroxynaphthalen-6-yl)-N-((pyridin-4-yl)methyl) propanamide, is described. The salt is enantiomerically pure and crystallize in the orthorhombic P212121 chiral space group with a = 7.9174(13) ?, b = 11.1583(18) ?, c = 11.2600(18) ?. Each molecule is linked to four neighboring molecules through the O–H···O and N–H···N hydrogen bonds into a supramolecular helical chain. The O–H···O and N–H···N hydrogen bonds lead to 24-membered open rings. Chains are further connected into layers via extensive interchain H···O and H···C short contacts. 相似文献14.
Jan Lokaj Jan Moncol Filip Bureš Jiří Kulhánek 《Journal of chemical crystallography》2011,41(6):834-837
Abstract
The crystal structure of 2-(2,2-dibromovinyl)-1-methyl-1H-imidazole-4,5-dicarbonitrile (C8H4Br2N4, Mr = 315.92) has been determined by single crystal X-ray diffraction analysis. The compound crystallizes in the monoclinic crystal system with space group P21/c and unit cell parameters: a = 15.144(2), b = 16.382(3), c = 8.267(1) ?, β = 95.76(2)o and Z = 8. The final reliability index is 0.0297 for 2505 observed reflections. The two molecules of 2-(2,2-dibromovinyl)-4,5-dicyano-1-methylimidazole are localized in independent part of unit cell. The crystal packing is stabilized by C–H···N hydrogen bonds and Br···N intermolecular interactions. 相似文献15.
Peter C. Kunz Wilhelm Huber Bernhard Spingler 《Journal of chemical crystallography》2011,41(2):105-110
Abstract
The three title compounds show extensive hydrogen bonding networks in the solid state. The structure of diphenyl-2-isopropylimidazol-4(5)yl phosphane oxide (3) is dominated by N–H⋯OP hydrogen bonds, whereas in bis(2-isopropylimidazol-4(5)-yl)phenyl- (2) and tris(2-isopropylimidazol-4(5)yl)phosphane oxide (1) both, N–H⋯N and N–H⋯OP hydrogen bonds determine the solid-state structures. Compound 1 crystallises in the monoclinic space group Cc with cell parameters a = 19.5447(6) ?, b = 10.45764(16) ?, c = 10.8549(3) ? and β = 121.418(4)°; 2 in the orthorhombic space group Pna21, with a = 11.5997(3) ?, b = 9.5836(2) ?, c = 16.1860(4) ? and 3 in the orthorhombic space group Pca21, with a = 10.8430(2) ?, b = 10.9277(2) ? and c = 27.7088(6) ?. 相似文献16.
D. Michelle Motley Judith A. Walmsley Julio Zukerman-Schpector Edward R. T. Tiekink 《Journal of chemical crystallography》2009,39(5):364-367
Abstract The gold(III) atom in [Au(NH2CH2CH2NH2)Cl2]NO3 is chelated by the ethylenediamine (en) ligand and the approximately square planar geometry is completed by two chloride
atoms. Weak Au···O and Au···Cl contacts are noted above and below the square plane leading to a tetragonally distorted octahedron
for the gold(III) center. Extensive charge-assisted hydrogen bonding of the type N–H···O leads to the formation of a 2-D array
and layers are consolidated into a 3-D network via C–H···O and C–H···Cl contacts. The compound crystallizes in the orthorhombic
space group Pbca with a = 10.3380(11) ?, b = 8.2105(7) ?, c = 19.625(2) ?, and Z = 8.
Index Abstract Square planar complex cations form additional Au···O and Au···Cl interactions to form a tetragonally distorted octahedron
for gold. The ionic components are connected into a 2-D array via charge-assisted N–H···O hydrogen bonding interactions.
相似文献
17.
Shu-Ni Li Quan-Guo Zhai Man-Cheng Hu Yu-Cheng Jiang 《Journal of chemical crystallography》2011,41(1):12-16
Abstract
Two novel complexes constructed from the sulfonamide Schiff base ligand H 2 L, N-[2-(5-bromo-2-hydroxybenzylideneamino)ethyl]-4-methylbenzene-sulfonamide, [Cu(HL)2] (1) and [CuL(H2O)] (2) are synthesized and characterized via X-ray single-crystal diffraction, elemental analysis, FT-IR and UV–Vis. 1 and 2 both form 1-D supramolecular architectures by π–π stacking interactions. 1 and 2 both crystallize in monoclinic, with space group C2/c and P2/c for 1 and 2, with unit cell parameters a = 27.640(18) ?, b = 7.907(5) ?, c = 17.945(14) ?, β = 118.27(2)°, V = 3454(4) ?3, Z = 4 for 1, and a = 16.758(5) ?, b = 7.272(2) ?, c = 15.080(4) ?, β = 106.334(5)°, V = 1763.6(9) ?3, Z = 4 for 2. 相似文献18.
R. Alan Howie Marcus V. N. de Souza Camilo H. da Silva Lima James L. Wardell Solange M. S. V. Wardell 《Journal of chemical crystallography》2012,42(4):394-400
Abstract
The molecule of (E)-3-(3-MeOC6H4CH=CHCO)-benzotriazole 1-oxide, 2, has a very near planar structure, while the 2-nitrophenyl ring is rotated out of the plane of the remaining atoms in (E)-3-(2-O2NC6H4CH=CHCO)-benzotriazole 1-oxide, 1. The nitrogen oxide bond lengths in 1 and 2 are 1.258 (6) and 1.2683 (15) ?, respectively, and are in the region found for related compounds. There are no strong intermolecular hydrogen-bonds in either compound, instead there are weak C–H···O intermolecular hydrogen-bonds and π···π stacking interactions in 1, and C–H···O, C–H···π, and π···π stacking interactions in 2. Different three-dimensional arrays are generated in each case. Compound 1 crystallises in the orthorhombic space group Pna21, with a = 25.061 (2) ?, b = 3.6997 (2) ?, c = 14.2623 (12) ? and Z = 4. Compound 2 crystallises in the triclinic space group P-1, with a = 5.7297 (3) ?, b = 10.8440 (6) ?, c = 11.4965 (6) ?, α = 89.689 (3)°, β = 76.019 (3)°, γ = 75.047 (3)°, Z = 2. 相似文献19.
Zahid H. Chohan Hazoor A. Shad Loic Toupet Taibi Ben Hadda Mehmet Akkurt 《Journal of chemical crystallography》2011,41(2):159-162
Abstract
The title compound (3), C17H14BrN3O4S, is a Schiff base compound of 5-bromosalicylaldehyde (1) and sulfamethoxazole (2). The structure of (3) was determined by spectral (IR, 1H and 13C NMR), elemental analyses and X-ray diffraction data. Compound (3) crystallizes in the monoclinic space group C2/c, with a = 31.936(3), b = 6.2571(5), c = 16.903(1) ?, β = 94.867(8), V = 3365.5(5) ?3, Z = 8. In the molecule of compound (3), the molecule is bent at the S atom with a C–SO2–NH–C torsion angle of −86.3(3)°. Pairs of molecules, related by inversion centres, form intermolecular N–H···N hydrogen bonds to produce a dimer. An intramolecular phenolic O–H···N hydrogen bond is also formed. Intermolecular hydrogen bonding and π–π stacking hold the molecules together. The average distance between stacked benzene ring planes is 3.625(2) ?. 相似文献20.