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1.
Abstract
Reactions of 1,1′-ferrocenedicarboxylic chloride with 2-aminopyrimidine and 2-aminopyrazine produce organometallic dicarboximides I and II, respectively. They crystallize in space groups F dd2 and P21/c, respectively. The molecules of I lying on twofold rotation axes are linked into a B-faced sheet by a C–H···O=C hydrogen bond [H····O = 2.46, C···O = 3.163(7) ? and C–H···O = 132°]. The sheets are linked into a layered structure by two types of weak C–H···O=C hydrogen bonds [H···O = 2.71, C···O = 3.340(8) ? and C–H···O = 126°; H···O = 2.69, C···O = 3.303(10) ? and C–H···O = 124°]. The molecules of II are linked into a centrosymmetric R 22(12) dimer by a C–H···O hydrogen bond [H···O = 2.40, C···O = 3.321(10) ? and C–H···O = 172°]. The dimers are further packed along the a axis by a C–H···O hydrogen bond [H···O = 2.69, C···O = 3.416(9) ? and C–H···O = 135°] to give an [100] double-chain. The double-chain is packed in the [010] direction by a C–H···O=C hydrogen bond [H···O = 2.69, C···O = 3.532(9) ? and C–H···O = 150°]. Further the intermolecular C–H···N hydrogen bond involving the cyclopentadienyl group as a hydrogen-bond donor and pyrazine N atom as an acceptor [H···O = 2.71, C···N = 3.536(10) ? and C–H···N = 148°] leads to a three-dimensional framework structure. 相似文献2.
Carol A. Ellis Edward R. T. Tiekink Julio Zukerman-Schpector 《Journal of chemical crystallography》2008,38(7):513-517
Abstract The title organic salt comprises a (E)-4-[2-(4-hydroxyphenyl)vinyl]-1-methylpyridinium cation, a 3-nitro-phenoxide anion and a solvent water molecule of crystallisation.
The anions and water molecules aggregate to form supramolecular chains facilitated by charge-assisted O–H···O hydrogen bonds
and these form layers which are interspersed by layers of cations. Interactions between layers include O–H···O hydrogen bonding,
as well as C–H···O and C–H···π contacts; π···π and C–H···O contacts are found within layers of cations. The compound crystallizes
in the monoclinic space group P21/n with a = 15.018(7) ?, b = 7.328(2) ?, c = 17.571(7) ?, β = 112.342(15)°, and Z = 4.
Index Abstract A layer structure comprising alternating anions/water molecules and cations associated via charge-assisted O–H···O hydrogen
bonding as well as C–H···O, C–H···π and π···π contacts is found in (II)
. 相似文献
3.
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4.
Wen-Hui Li 《Journal of chemical crystallography》2009,39(6):449-452
Abstract The compound 5-bromonicotinic acid [1-(4-chlorophenyl)methylidene]hydrazide monohydrate methanol solvate, derived from the
condensation reaction of 5-bromonicotinic acid hydrazide with 4-chlorobenzaldehyde in a methanol solution, was synthesized
and characterized by elemental analysis, IR spectrum, 1H NMR and X-ray single crystal determination. The compound crystallizes in the triclinic space group P − 1 with unit cell dimensions a = 6.9360(14) ?, b = 10.070(2) ?, c = 12.267(3) ?, α = 84.39(3)°, β = 86.10(3)°, γ = 80.50(3)°, V = 839.8(3) Ǻ3, Z = 2, R
1 = 0.0724, and wR
2 = 0.1720. X-ray structure determination reveals that the compound has a trans configuration with respect to the C=N double bond or C–N single bond. In the crystal structure, molecules are linked through
intermolecular O–H···N, O–H···O, and C–H···O hydrogen bonds, forming layers parallel to the ab plane. The preliminary biological tests show that the compound has excellent antibacterial activity.
Index Abstract The compound 5-bromonicotinic acid [1-(4-chlorophenyl)methylidene]hydrazide monohydrate methanol solvate, derived from the
condensation reaction of 5-bromonicotinic acid hydrazide with 4-chlorobenzaldehyde in a methanol solution, was synthesized
and characterized by elemental analysis, IR spectrum, 1H NMR and X-ray single crystal determination. The molecule of the compound has a trans configuration with respect to the C=N double bond or C–N single bond. In the crystal structure, molecules are linked through
intermolecular O–H···N, O–H···O, and C–H···O hydrogen bonds, forming layers parallel to the ab plane. The preliminary biological tests show that the compound has excellent antibacterial activity.
相似文献
5.
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6.
Abstract
Two phosphate salts (2-aminopyrimidine): (phosphoric acid): H2O [HL1+ (H2PO4) − ]·H2O (1), and (4-phenylthiazol-2-amine): (phosphoric acid) [HL2+·(H2PO4)−] (2) based on 2-aminoheterocyclic compounds, 2-aminopyrimidine (L1), and 4-phenylthiazol-2-amine (L2) were prepared and structurally characterized by X-ray crystallography. Compound 1 crystallizes in the triclinic, space group P-1, with a = 6.2201(7) Å, b = 8.6139(9) Å, c = 9.4800(10) Å, α = 109.685(2)°, β = 106.3340(10)°, γ = 95.4450(10)°, V = 448.72(8) Å3, Z = 2. For 1, the cations were linked to each other via intermolecular C–H···N hydrogen bonds to form a 1-D chain structure running along the a-axis direction. The anions and the water molecules were connected alternatively along the a-axis direction through O–H···O hydrogen bonds to form a 1-D chain also. The cationic chains and the anionic chains were alternatively connected along the c-axis direction through N–H···O and C–H···O hydrogen bonds to form a 2D corrugated sheet. Adjacent sheets were combined together through π–π interaction to form double sheet. These double sheets were further joined together by O–H···O and N–H···O hydrogen bonds to produce a 3D network structure. Compound 2 crystallizes in the Orthorhombic, space group Pbca, with a = 10.1929(10) Å, b = 8.4406(9) Å, c = 27.589(2) Å, α = 90°, β = 90°, γ = 90°, V = 2373.6(4) Å3, Z = 8. In 2, the phosphates formed 1D chain along the b-axis through two P–O–H···O = P hydrogen bonds. The cations formed 1D zigzag chain along the b-axis direction under the CH–π interaction. The anionic chains were intercalated between two adjacent cationic chains through N–H···O, O–H···O, C–H···O, and O–S contacts. Such stacking repeated along the c-axis direction to form a 3D network structure. 相似文献7.
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8.
Jerry P. Jasinski M. K. Bharty N. K. Singh S. K. Kushwaha Ray J. Butcher 《Journal of chemical crystallography》2011,41(1):6-11
Abstract
The title compounds C7H8ClN3O2S, (I), and C9H10ClN3O4S2, (II), both crystallize in monoclinic space group P21 /c with unit cell parameters (I) a = 7.9402(7), b = 10.6312(9), c = 11.7626(10), ?, β = 99.271(5)°, Z = 4 and (II) a = 5.1439(2), b = 9.0636(4), c = 27.1814 (7), ?, β = 95.116(2)°, Z = 4. In (I) the molecule consists of a 5-pyridine-4-yl group bonded to the carbon atom at the 5 position of (1, 3, 4) oxadiazole-2 thione hydrochloride monohydrate. The angle between the mean planes of the oxadiazole and pyridine rings is 9.6(6)°. Crystal packing in (I) is stabilized by strong N–H···O hydrogen bonds in concert with a solvent water molecule and weak O–H···Cl, O–H···S, N–H···Cl intermolecular interactions. The crystal structure of compound (II) consists of 4 [5-ethylsulfanyl)-(1, 3, 4) thiadiazole-2-yl]-pyridinium perchlorate, (C9H10N3S2)+(ClO4)−, cation–anion pairs, containing strong intermolecular N–H···O hydrogen bonds and weak C–H···O and N–H···O intermolecular interactions operating between the ionic species that form a cooperative hydrogen-bonded, infinite chain O–H···O–H···O–H network which generates a sheet motif structure in the unit cell. It is also supported by weak intermolecular Cg···Cg π–π and Cl–O···Cg π-ring interactions which gives additional support to molecular packing stability in the unit cell. Geometry optimized MOPAC AM1 computational calculations on each compound provides support to the structural features in their respective crystal structures. 相似文献9.
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10.
Abstract
A new nickel(II) complex formulated as, trans-[Ni(amp)2(SCN)2(H2O)2]·2H2O (1), (amp = 2-aminopyrimidine) has been synthesized and characterized by elemental analysis, IR spectroscopy, its molecular and crystal structures were determined by X-ray crystal structure analysis and its thermal stability by TGA/DTA methods. 1 is a neutral complex and the central atom sits on an inversion center and is coordinated by two endocyclic nitrogen atoms of two 2-aminopyrimidine heterocycles, two oxygen atoms of two water molecules and two nitrogen atoms of SCN− ions. 2-aminopyrimidine molecules, thiocyanate ions and water molecules are in trans position. Thermal methods confirm two co-crystallized water molecules in 1. π–π stacking interactions and extensive O–H···O, O–H···N, O–H···S and N–H···N hydrogen bonds contribute to the formation of a three-dimensional supramolecular structure. Crystal data for complex at 120 K: triclinic, space group P-1, a = 7.2026(14), b = 7.8332(15), c = 9.0270(17) ?, α = 67.694(3), β = 72.732(4), γ = 77.012(4), Z = 1, R 1 = 0.0323. 相似文献11.
Sridhar Balasubramanian Ravikumar Krishnan Krishnan Harihara 《Journal of chemical crystallography》2010,40(5):461-467
Abstract
The crystal structures of zolmitriptan with pyridine (I) and propiophenone (II) solvates have been determined by single crystal X-ray diffraction studies. Compound (I) crystallizes in the orthorhombic space group P212121 with a = 8.5610(5) ?, b = 12.2709(7) ?, c = 19.6201(12) ?, V = 2061.1(2) ?3, and Z = 4, while compound (II) crystallizes in the monoclinic space group P21 with a = 15.085(1) ?, b = 19.656(12) ?, c = 21.0860(13) ?, β = 92.068(1)°, V = 6248(4) ?3 and Z = 4. The asymmetric unit of (I), C16H21N3O2·C5H5N, contains one zolmitriptan molecule and one pyridine solvate, while the asymmetric unit of (II), 3(C16H21N3O2)·2(C9H10O) comprises six zolmitriptan molecules and four propiophenone solvates. In both structures, the N–H···N hydrogen bonds, form an infinite helical chain and generate a C(11)-type motif in (I) and a D22(13)-type motif in (II). Both the complexes have layer structures, the layers being constructed from rings (cavity) of four zolmitriptan molecules, hydrogen bonded through N–H···N and N–H···O bonds, where the pyridine (I) and propiophenone (II) solvates are included in an R44(33) ring. 相似文献12.
Jin-Xiu Wang Xiao-Zeng Li Li-Na Zhu Ji-Yao Wang Hao Qu 《Journal of chemical crystallography》2010,40(9):726-730
Abstract
A new complex [Fe(N-isonicotinamidosalicylaldimine)Cl2] has been synthesized by template reaction at room temperature and structurally characterized by X-ray single-crystal analysis. The complex crystallizes in triclinic crystal system, Pī space group, a = 7.273(6) ?, b = 10.015(8) ?, c = 10.479(8) ?, α = 71.067(10)°, β = 89.964(11)°, γ = 75.528(10)°, V = 696.4(9) ?3 and Z = 2. The coordination geometry around the Fe(III) ion is a distorted trigonal bipyramid with a O2N1Cl2 donor set. In the crystal structure, N–H···Cl, C–H···O and C–H···Cl hydrogen bonds and π···π stacking interactions involving aromatic and unclosed π-systems link the molecules to form supramolecular double layers. 相似文献13.
Abdullah Aydın Mehmet Akkurt Leyla Uzun Leyla Yıldırım Tijen Önkol 《Journal of chemical crystallography》2010,40(10):816-820
Abstract
The title compound {6-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-2-oxo-1,3-benzothiazol-3(2H)-yl}acetic acid was prepared and characterized by elemental analyses, FT-IR, 1H NMR spectroscopy, X-ray diffraction. A quantum-chemical calculation was performed using the CNDO method. In the title compound, C18H11ClN2O3S2, the crystal structure is stabilized by intermolecular hydrogen bonds (C–H···O=C) to form centrosymmetric R22 R_{2}^{2} (16) dimers and the C–H···O, O–H···N, and C–H···N interactions generating the graph set motifs R22 R_{2}^{2} (9) and R22 R_{2}^{2} (22). 相似文献14.
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15.
Fei-Fei Lan Xiao-Bin Xu Shi-Yao Yang Rong-Bing Huang 《Journal of chemical crystallography》2008,38(10):743-747
Abstract The adduct of di-triethylammonium, tetrachlorobenzene-1,4-dicarboxylate and tetrachlorobenzene-1,4-dicarboxylic acid, i.e.
{2(C2H5)3NH+ C8Cl4O42− H2C8Cl4O4}, crystallizes in triclinic, P-1 with cell dimensions of a = 8.5080(5) ?, b = 8.9789(6) ?, c = 12.5212(8) ?, α = 93.301(1)°, β = 109.107(1)°, γ = 103.565(1)°, V = 869.2(1) ?3 and Z = 2. The C8Cl4O42− and H2C8Cl4O4 moieties link with each other by O–H···O along c axis, C–Cl···O=C along b axis and C–Cl···Cl–C along a axis to form the 3D framework of the crystal structure. The (C2H5)3NH+ cations reside in the cavities of the 3D framework via various intermolecular interactions such as N–H···O, C–H···O and C–H···π.
Index Abstract In the title compound, tetrachlorobenzene-1,4-dicarboxylates and tetrachlorobenzene-1,4-dicarboxylic acids form 3D framework
by hydrogen bonds and halogen bonds, and triethylammoniums reside in the voids of the framework via supramolecular interactions
. 相似文献
16.
Krištof Kranjc Amadej Juranovič Marijan Kočevar Franc Perdih 《Journal of chemical crystallography》2012,42(5):443-449
Abstract
The compounds methyl 3-(benzoylamino)-6-methyl-2-oxo-2H-pyran-5-carboxylate (1), C15H13NO5, and N-[5-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-2H-pyran-3-yl]benzamide (2), C21H19NO5, crystallize as a centrosymmetric hydrogen-bonded dimer facilitated by N–H···O interactions involving the amide and carbonyl moiety of the lactone group of adjacent molecules. Supramolecular aggregation in 1 is controlled by a combination of π–π interactions [centroid–centroid distance = 4.0745(11) ?] and weak C–H···O hydrogen bonding between the phenyl ring of the benzoylamino group and the carbonyl atom of the methoxycarbonyl group and in 2 by a combination of π–π interactions [centroid–centroid distance = 4.0699(8) and 4.1556(10) ?], weak C–H···O interactions between the methoxy substituents of the adjacent dimethoxyphenyl group and weak C–H··· π interactions. 相似文献17.
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18.
Azhagesan Renuga Parameswari Balu Devipriya Samson Jegan Jenniefer Packianathan Thomas Muthiah Poomani Kumaradhas 《Journal of chemical crystallography》2012,42(3):227-231
Abstract
The title compound 5-Hydroxy-1,7-bis-(4-hydroxy-3-methoxy-phenyl)-hepta-1,6-dien-3-one crystallizes in orthorhombic space group Pca21 with two molecules in the asymmetric unit. The unit cell parameters are: a = 35.5368(8), b = 7.7799(2), c = 12.6796(3) ?, D calc = 1.396 Mgm−3, V = 3505.6(2) ?3 and Z = 8. The two aromatic rings in both the molecules are found almost coplanar, their dihedral angles are 18.8° and 13.8°, respectively. The molecular packing is stabilized by strong O–H···O and C–H···O types of hydrogen bonding interactions. The keto and enol groups form an strong O–H···O intra-molecular interaction in both molecules of asymmetric unit. The molecular alignment in the crystal forming a staircase type of stacking through cross link intermolecular interactions. 相似文献19.
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
20.