共查询到20条相似文献,搜索用时 31 毫秒
1.
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2.
Abstract
5-Phenylamino-3-phenylimino-3H[1, 2]dithiole-4-carboxylic acid ethyl ester, C18H16N2O2S2, (I), has been synthesized and the structure has been solved by X–ray diffraction. The crystals are triclinic, space group P[`1] P\bar{1} , with a = 5.7127(2) ?, b = 12.1757(5) ?, c = 14.0734(5) ?, α = 112.1217(16)°, β = 97.786(2)°, γ = 100.694(2)°, Mr = 356.45, V = 868.11(6) ?3, Z = 2 and R = 0.0373. In the title compound there is an intramolecular N–H···O hydrogen bond. The crystal structure is stabilized only by weak C–H···π and π···π interactions as well as by van der Waals forces. The geometry of the isolated molecule was optimized by ab initio quantum mechanical calculations, employing both molecular orbital Hartree-Fock (HF) and density functional theory (DFT) methods. In the DFT calculation the minimum energy was achieved for a conformation very similar to that of the solid-state molecule. 相似文献3.
Chun-nian Xia Wei-xiao Hu Wei Zhou Guo-hong Wang 《Journal of chemical crystallography》2008,38(8):583-586
Abstract The title compound, C16H22O4, synthesized by modified Knoevenagel condensation of protocatechualdehyde with monoheptyl-malonate and recrystallized from
benzene, was confirmed by single-crystal X-ray diffraction (CCDC 272827). The compound crystallizes in triclinic space group
Pī with cell parameters a = 5.296(3) ?, b = 10.711(13) ?, c = 13.870(4) ?, α = 98.84(7)°, β = 90.97(4)°, γ = 96.77(7)° and
Z = 2. The structure is the E isomer and its packing is stabilized by intermolecular O–H···O and C–H···O hydrogen bonds.
Index Abstract The title compound, C16H22O4, synthesized by modified Knoevenagel condensation, was confirmed by single-crystal X-ray diffraction showing its structure
is in E isomer and its packing is stabilized by hydrogen bonds.
相似文献
4.
Shou-Xin Wang Jie Huang Zhi-Jin Fan Huan Wang Yi-Feng Fu Na Mi Zheng-Cai Zhang Hai-Bin Song Nataliya P. Belskaya Vasiliy A. Bakulev 《Journal of chemical crystallography》2011,41(9):1348-1354
Abstract
The title compounds, quinolin-8-yl 4-methyl-1,2,3-thiadiazole-5-carboxylate 2a and 2-nitrophenyl 4-methyl-1,2,3-thiadiazole-5-carboxylate 2b, synthesized by the reaction of 4-methyl-1,2,3-thiadiazole-5-carbonyl chloride with 8-hydroxyquinoline and 2-nitrophenol, were confirmed by single-crystal X-ray diffraction [CCDC 783328 and 784970]. The 2a crystallizes in triclinic space group P-1 with cell parameters a = 7.957(7) ?, b = 8.378(7) ?, c = 10.097(10) ?, α = 100.63(2)°, β = 112.742(17)°, γ = 93.287(4)° and Z = 2. The 2b crystallizes in triclinic space group P-1 with cell parameters a = 7.134(4) ?, b = 8.154(4) ?, c = 10.254(5) ?, α = 99.501(9)°, β = 91.311(7)°, γ = 109.518(8)° and Z = 2. Packing in the compound 2a is dominated by weak C–H···N and C–H···O hydrogen bonds. In the compound 2b, molecules are linked through intermolecular C–H···O hydrogen bonds interactions. The preliminary bioassay showed that the title compound 2a had excellent antifungal activity with the EC50 detected as from 2.99 to 28.35 μg/mL and the EC90 detected as from 21.041 to 175.17 μg/mL. Both of the title compounds 2a and 2b had good inhibition activity of tobacco mosaic virus (TMV) and good induction activity of tobacco against TMV with potential systemic acquired resistance. 相似文献5.
Qian Yang Bing-Yu Zhang Wei-Dong Ye Jian-Yong Yuan Duan-Jun Xu Jing-Jing Nie 《Journal of chemical crystallography》2008,38(9):659-661
Abstract The title compound (common name eplerenone), C24H30O6, is an aldosterone receptor antagonist. From the isopropyl acetate solution the compound crystallizes in monoclinic space
group P 21 with a = 8.811(1) ?, b = 11.250(1) ?, c = 11.079(1) ?, β = 93.822(12)°, Z = 2. The molecule contains three six membered rings, two five membered rings and one three membered ring. Both five membered
rings display envelope conformation, whereas three six membered rings show different conformation: chair, half-chair and envelope.
In the crystal the eplerenone molecules link to one another via intermolecular weak C–H···O hydrogen bonding to form the smaller
cavity of 12.0(1) ?3 between eplerenone molecules, no solvent molecule filled in this cavity.
Index Abstract In the title molecule three six-membered rings show different conformation. Weak C–H···O hydrogen bonding links adjacent molecules
to form the small cavity 12.0(1) ?3, no solvent molecule filled in the cavity.
相似文献
6.
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7.
Abstract
The compound crystallizes in the triclinic P[`1] P\bar{1} space group and unit cell dimensions of a = 8.158 ?, b = 12.490 ?, c = 17.129 ?; α = 93.24°, β = 94.72°, γ = 97.61° and Z = 4. The structure was solved by direct methods and refined to an R1 value of 0.0890 on 2,278 observed reflections. There are two molecules in the asymmetric residue unit of the compound. In the title compound C22H16N4O2, two diazene groups at C1 and C8 and two hydroxy groups at C2 and C7 bring into play a unique azo-hydrazo equilibrium in which azo-hydroxy and hydrazo-keto forms co-exist in the molecule. The hydrazone H atom and the keto O atom are linked by an intramolecular N–H···O hydrogen bond on the other hand the hydroxy H atom and the azo N atom are linked by two intramolecular O–H···N hydrogen bonds. 相似文献8.
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9.
H. R. Manjunath S. Naveen C. S. Ananda Kumar S. B. Benaka Prasad M. A. Sridhar J. Shashidhara Prasad K. S. Rangappa 《Journal of chemical crystallography》2012,42(5):504-507
Abstract
The title compound, C23H23FN3O2 has been synthesized and the structure was investigated by X-ray diffraction studies. The compound crystallizes in the triclinic crystal class in the space group P[`1]P\overline{1} with cell parameters a = 9.345(2) ?, b = 10.940(3) ?, c = 11.986(4) ?, α = 72.349(6)°, β = 68.106(18)°, γ = 66.867(5)°, Z = 2 and V = 1027.8(5) ?3. The hydantoin ring adopts a planar conformation and is affected by the π conjugation. The pyrrolidine and piperidine rings in the bicyclo octane moiety adopt envelope and chair conformations respectively. The structure exhibits both inter and intramolecular hydrogen bonds of the type N–H···O, C–H···O and C–H···N. One of the oxygen atoms attached to the hydantoin ring simultaneously accepts two hydrogen bonds to form a three centered hydrogen bonding pattern. 相似文献10.
S. Franklin D. Tamilvendan G. Venkatesa Prabhu T. Balasubramanian 《Journal of chemical crystallography》2011,41(8):1120-1123
Abstract
The crystal structure of 2-[(phenylamino) methyl]-isoindole-1,3-dione, C15H12N2O2, crystallizes in the triclinic space group Pī with cell parameters of a = 7.1176 (2) ?, b = 8.5533 (3) ?, c = 10.9163 (4) ?, α = 95.937 (2)°, β = 102.975 (2)°, γ = 108.474 (2)°, V = 603.18 (4) ?3 and Z = 2. This indole derivative is a Mannich base in which a methyl group bridges the molecules of phthalimide and aniline molecules. The dihedral angle between the phthalimide and aniline is 75.47 (3)°. The molecules of the title compound forms a centrosymmetric hydrogen-bonded dimer through a pair of N–H···O hydrogen bonds. C–H···π and an extensive π···π interactions, in addition, stabilize the molecular structure. The compound presented here is V-shaped, the angle at the methyl bridge [N–C–N] being 115.04 (12)°. Present study reports the conformation and hydrogen bonding interactions which play an important role in biological functions. Vibration analysis complement the structure analysed. 相似文献11.
Annamalai Subashini P. Thomas Muthiah Gabriele Bocelli Andrea Cantoni 《Journal of chemical crystallography》2011,41(7):976-979
Abstract
In the title compound, [C14H19N4O3 +, C9H5 O2 −, H2O, O0.52] the asymmetric unit contains a protonated trimethoprim cation and a cinnamate anion and two water molecules. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the triclinic system; space group P−1 with the unit cell parameters a = 10.010(2) ?, b = 10.339(3) ?, c = 13.486(8) ?, α = 105.32(3)°, β = 109.88(3)°, γ = 100.89(3)°, V = 1204.6(10) ?3, Z = 2. The cinnamate group is disordered. The trimethoprim (TMP) molecule is protonated at one of the pyrimidine nitrogen atoms. The carboxylate group of the cinnamate anion interacts with the protonated pyrimidine atom N1 and the 2-amino group via a pair of N–H···O hydrogen bonds, generating the R22(8) ring motif. The inversion related TMP cations are paired via N–H···N hydrogen bonds. In addition to the base pairing, the O1W atom bridges the 2-amino and 4-amino groups on either side of the paired bases, resulting in a self complementary DADA array. Two inversion related TMP cations and water molecules (O1W) are linked via N–H···O and O–H···O hydrogen bonds, forming a 22 membered ring with graph-set R44(22). 相似文献12.
Abstract
The title compounds, C10H8N2·C15H16O2 (1) and C10H8N2·C14H10O5 (2), were synthesized by 4,4′-bipyridyl and two similar V-shaped molecules. The two complexes both crystallized in the same space group P21/n with the crystal cell parameters: a = 16.0536(3) ?, b = 6.42730(1) ?, c = 21.2717(4) ?, β = 102.330°, V = 2144.21(7) ?3, Z = 4 in compound 1 and a = 7.45020(10) ?, b = 10.0784(2) ?, c = 26.9430(5) ?, β = 92.1140(10)°, V = 2021.67(6) ?3, Z = 4 in compound 2. Compound 1 forms regular molecular chains containing alternative 4,4′-bipyridyl and 4,4′-isopropylidenediphenol units; the molecular components are linked by two types of O–H···N hydrogen bonds. Additionally, every two neighboring chains are connected to be a ladder structure by means of weak C–H···O interactions. In compound 2, 4,4′-bipyridyl and 4,4′-oxydibenzoic acid first construct one-dimensional architecture by strong O–H···N hydrogen bonds, which are similar with the interactions in compound 1. Secondly, two types of weak C–H···O contacts formed between 4,4′-bipyridyl and the acid link one-dimensional chains to be interlaced three-dimensional hydrogen-bonded networks. 相似文献13.
Abstract
The crystal structure of the title compound, 3β-hydroxy-16α-methylpregn-5-en-20-one, C22H34O2, was determined by direct methods using single crystal X-ray diffraction data. The compound crystallizes in the triclinic space group P1 with unit-cell parameters: a = 6.235(1) ?, b = 6.282(1) ?, c = 12.877(3) ?, α = 96.672(4)°, β = 98.746(4)°, γ = 106.838(4)°, Z = 1. The structure was refined by full-matrix least-squares to R = 0.0573 for 2,196 observed reflections. Rings A and C of the compound are in chair conformation whereas ring B is in half-chair conformation. Ring D is in envelope conformation. The A/B ring junction is quasi-trans, while ring systems B/C and C/D are trans fused about the C8–C9 and C13–C14 bonds, respectively. The steroid nucleus has a small twist, as shown by the C19–C10···C13–C18 pseudo-torsion angle of 8.0°. Molecules are connected via C–H···O hydrogen bonds to form straight chains along the c-axis of the unit cell. The straight chains are packed together to form layers. 相似文献14.
Abstract
The novel supramolecular networks based on Keggin-type polyoxoanion, formulated (Hpy)3[PMo12O40]·2(py) has been synthesized hydrothermally and determined by X-ray diffraction. The compound crystallize in Monoclinic, system with space groups and cell parameters, P2 1 /n, a = 10.9370(2) ?, b = 19.586(3) ?, c = 12.5500(2) ?, β = 98.618(2)°, V = 2657.8(6) ?3. Organic fragments and Keggin anions are connected via N–H···N, N–H···O contacts to form interesting 1D zigzag chain. The molecule is stabilized in solid state by electrostatic forces and intermolecular hydrogen-bonding interactions to give the confirmation of guest [PMo12O40]3− inserting in organic host. 相似文献15.
Abstract
Reactions of 4-chlorobenzohydrazide with 3-bromo-5-chloro-2-hydroxybenzaldehyde and 3,5-dichloro-2-hydroxybenzaldehyde, respectively, afforded two isostructural hydrazone compounds, C14H9BrCl2N2O2·CH3OH (1) and C14H9Cl3N2O2·CH3OH (2). Both compounds were structurally characterized by X-ray determination. Compound 1 crystallizes in the triclinic space group P − 1 with unit cell dimensions a = 7.462(1) ?, b = 9.281(2) ?, c = 12.626(1) ?, α = 98.451(2)°, β = 98.630(2)°, γ = 100.025(2)°, V = 837.8(2) ?3, Z = 2, R 1 = 0.0394 and wR 2 = 0.0967. Compound 2 crystallizes in the monoclinic space group P21/n with unit cell dimensions a = 7.485(1) ?, b = 13.389(2) ?, c = 16.693(2) ?, β = 99.754(2)°, V = 1648.7(4) ?3, Z = 4, R 1 = 0.0375 and wR 2 = 0.0900. X-ray structural determination revealed that each compound consists of a hydrazone molecule and a methanol molecule of crystallization. In the crystal structures of both compounds, the adjacent molecules are linked by methanol molecules through N–H···O and O–H···O hydrogen bonds, forming dimers. 相似文献16.
Miguel A. Harvey María E. Díaz de Vivar María T. Garland Sergio Baggio 《Journal of chemical crystallography》2011,41(2):155-158
Abstract
The title compound is monomeric with a Ni(II) hexacoordinated center. The coordination sphere is formed with four nitrogens from two neocuproine molecules and two oxygens from a sulfate ion that acts as a bidentate ligand. A water molecule completes the formula with an important role in the stabilization of the structure through the formation of OW–H···OS bridges, in which it acts as a donor and interactions of the type Car–H···OW and CMet–H···OW, where it is an acceptor group (W: water; S: sulfate; ar: arene; Met: methyl). The compound is monoclinic, space group P21 /c with a = 14.4829(4) ?, b = 14.4563(4) ?, c = 12.1559(3) ?, β = 94.407(1)°, V = 2,537.55(12) ?3 and Z = 4. The structure was solved by direct methods with a conventional R (on F) = 0.0359 for 4841 reflexions with Fo > 4σ(Fo). Three levels of super-structural hierarchy can be identified in the crystal construction: (1) the primary structure corresponding to the molecular skeletons of their building blocks, the isolated complex itself and the water molecule, (2) an 1D supramolecular array that form chains through a non-covalent polymerization via interactions OW–H···OS, Car–H···OW, Car–H···OS and CMet–H···OW and (3) finally the 3D macroscopic conglomerate formed through inter-chains interactions Car–H···OW, Car–H···OS, CMet–H···ar and offset stacked arene–arene. 相似文献17.
Augusto Rivera Diego Quiroga Jaime Ríos-Motta Juan Carda Gabriel Peris 《Journal of chemical crystallography》2009,39(11):827-830
Abstract
The crystal structure of new racemic di-Mannich base 2,2′-(3aR,7aR/3aS,7aS)-hexahydro-1H-benzo[d]imidazole-1,3(2H)-diyl)bis(methylene)bis(4-methylphenol) (4), is reported. The structure of the title compound, C23H30N2O2, shows two intramolecular O–H···N hydrogen bonding interactions. This compound crystallizes in triclinic symmetry, in space group P−1, with lattice constants: a = 6.2563(3) ?, b = 12.1743(7) ?, c = 14.7257(7) ?, α = 108.11(1)°, β = 99.77(1)°, γ = 98.78(1), V = 1024.97(9) ?3, Z = 2, F(000) = 396, R 1 = 8.3%, wR 2 = 14.7%. 相似文献18.
Abstract The zinc(II) complex with 2-(2-hydroxyphenyl)benzimidazole, namely [Zn(2-(2-hydroxyphenyl)benzimidazolate)2]·C2H5OH (1 · C2H5OH) has been synthesized and characterized by X-ray crystallography and photoluminescent analysis. The complex crystallizes
in monoclinic space group P21/c with cell parameters a = 10.156(1) ?, b = 25.771(3) ?, c = 9.674(1) ?, α = 90°, β = 103.641(2)°, γ = 90°, Z = 4, V = 2460.4(4) ?3. The central Zn(II) is four-coordinate and has a tetrahedral geometry. The steady-state and time-resolved photoluminescent
spectra for the title compound have also been studied. The emission property can be ascribed to ligand-centered charge-transfer
transition (LCCT) with π → π* property.
Index Abstract
A new co-crystal of Zn(II) complex of 2-(2-hydroxylphenyl)benzimidazole with ethanol solvate has been prepared, characterized
by X-ray crystallography and fluorescent studies.
相似文献
19.
Dalibor Mili? Vi?nja Vrdoljak Dubravka Matkovi?-?alogovi? Marina Cindri? 《Journal of chemical crystallography》2009,39(8):553-557
Abstract Red crystals of cis-dioxo(3-methoxysalicylaldehyde 4-methylthiosemicarbazonato-N,O,S)(γ-picoline-N)molybdenum(VI), [MoO2L(γ-pic)], [L2−=CH3OC6H4(O)CH=NN=C(S)NHCH3, 3-methoxysalicylaldehyde 4-methylthiosemicarbazonato] were prepared by the reaction of [MoO2L]
n
with γ-picoline in dry methanol. The title compound crystallized in the monoclinic space group P21/n, a = 6.7984(7) ?, b = 15.9760(12) ?, c = 17.1466(14) ?, β = 93.613(8)°, V = 1858.6(3) ?3, Z = 4. The coordination geometry around the molybdenum center is distorted octahedral with the tridentate thiosemicarbazonato
ligand (L2−) bonded meridionally to the [MoO2]2+ core. The sixth coordination site is occupied by a weakly bound γ-picoline molecule. The adjacent molecules are joined by
the N–H···O hydrogen bonds between their amino and methoxy groups thus forming infinite molecular chains. The three-dimensional
solid-state structure is achieved by the additional C–H···O, C–H···π and van der Waals interactions.
Graphical Abstract In the title compound, [MoO2L(γ-pic)], the tridentate thiosemicarbazonato ligand (L2−) is meridionally bound to the [MoO2]2+ core, while a molecule of γ-picoline completes the distorted octahedral coordination around the metal atom.
相似文献
20.