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1.
Xiao-liu Li Xiao-li Zhen Jian-rong Han Shouxin Liu 《Journal of chemical crystallography》2009,39(12):870-873
Abstract
As precursors of α-amino acids, methyl 2-hydroxyimino-3-phenyl-propionate (F.W. 193.20) was synthesized, characterized by 1H NMR, IR, element analysis and confirmed by X-ray crystal structure analysis. This compound crystallizes in monoclinic class under the space group P21/c with cell parameters, a = 8.6435(17) Å, b = 5.4957(11) Å, c = 21.146(4) Å; β = 97.12(3)°, and Z = 4. The structure exhibits inter-molecular hydrogen bonds of the type O–H···N, O–H···O, C–H···O. 相似文献2.
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3.
Wen-Xiang Chai Li Song Kang-Ying Shu Hong-Sheng Shi Lai-Shun Qin 《Journal of chemical crystallography》2010,40(5):448-452
Abstract
The reaction of isonicotinic acid (IN), sodium hydroxide, 1,10-phenanthroline (phen) and neodymium nitrate leads to the formation of a novel complex [Nd(phen)(IN)2(NO3)(H2O)2]2 1, which has been characterized by single crystal X-ray diffraction analysis: monoclinic, space group C2/c, with a = 24.93(2) Å, b = 9.452(3) Å, c = 21.406(5) Å, β = 97.87(2)°, and Z = 4. Complex 1 consists of a centrosymmetric dinclear molecule, and neodymium atoms are bridged by two carboxyl groups of two IN ligands. The dinuclear clusters of 1 are connected each other into a three-dimensional (3D) supramolecular framework, which is stabilized by O–H···O, O–H···N hydrogen bonds as well as π–π stacking interactions. Its electronic absorption and luminescence properties have also been investigated. 相似文献4.
Gerzon E. Delgado Luis E. Seijas Asiloé J. Mora Teresa González Alexander Briceño 《Journal of chemical crystallography》2012,42(4):388-393
Abstract
The title compound, N-carbamoyl-dl-proline, C6H10N2O3, crystallizes in the triclinic P-1 space group with unit cell parameters a = 7.610 (4) Å, b = 9.259 (5) Å, c = 11.749 (7) Å, α = 110.294 (11)°, β = 101.304 (13)°, γ = 91.391 (16)°, with two crystallographically independent molecules in the asymmetric unit. The ureido and carboxyl groups are equatorial and axial to the pyrrolidine rings, respectively. The pyrrolidine rings adopt envelope and twisted conformations in the residue A and B, respectively. The molecules are joined by N–H···O and O–H···O hydrogen bonds into cyclic structures with graph set R 22(8), forming infinite chains parallel to the cb plane with graph set C 22(14), that are further connected via N–H···O hydrogen bonds into a three-dimensional network. 相似文献5.
Chang-Ge Zheng Qian-Li Qian Yan-Fu Liu Chun-Lei Ma Jian-Quan Hong Song Li Xiu-Ying Chen 《Journal of chemical crystallography》2010,40(1):19-24
Abstract
A novel 3,4,7,8-tetrachloro-1,10-phenanthroline (Cl4phen) Zn(II) complex has been synthesized. The complex, [Zn(Cl4phen)2(H2O)2](NO3)2·CH3CH2OH (1), has been identified and characterized by single crystal X-ray diffraction, elemental analysis, FT-IR, thermogravimetric analysis and photoluminescence studies. Single crystal X-ray diffraction analysis reveals that complex (1) belongs to the monoclinic system, space group P2(1)/c, a = 10.061(2) Å, b = 18.924(4) Å, c = 18.189(4) Å, β = 100.94(3)°, and Z = 4. Complex (1) consists of cationic species [Zn(Cl4phen)2(H2O)2]2+, NO3 − and CH3CH2OH. The zinc atom displays a distorted cis-N4O2 octahedral geometry. Via extended Zn–O–H···O–N–O···H–O–Zn bridge, every mononuclear unit is linked with other ones to form one-dimensional (1D) infinite chain of hydrogen bond system. Three-dimensional (3D) polymeric network arrangement was built via weak C–H···O and π-stacking interactions between Cl4phen moieties. A solvent-dependency effect of complex (1) was observed in spectroscopic properties. 相似文献6.
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7.
Abstract A new ion-pair complex, bis(1-benzyltriphenylphosphinium) bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II), [BzTPP]2[Ni(tdas)2](1), has been prepared and characterized by elemental analyses, UV, IR, MS spectrum, molar conductivity and single crystal X-ray
diffraction. The title complex crystallizes in the triclinic space group P-1, a = 9.098(1) Å, b = 9.666(1) Å, c = 29.573(3) Å, α = 83.81(1)°, β = 81.97(1)°, γ = 78.83(1)°, V = 2,517.5(4) Å3, Z = 2. The unit cell contains two [BzTPP]+ and two halves of [Ni(tdas)2]2− anions in which the anion exhibits a quasi-planar structure. The [BzTPP]+ cation adopts a conformation where four phenyl rings are twisted to the C–C–P reference plane. The weak cation–cation C–H···π,
π···π interactions and anion–cation C–H···N hydrogen bonds between the anion and cation play an important role in the stacking
and stabilizing of the title complex.
Graphical Abstract The title new ion-pair complex, bis(1-benzyltriphenylphosphinium) bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II), [BzTPP]2[Ni(tdas)2](1), contains two [BzTPP]+ and two halves of [Ni(tdas)2]2− anions in which the weak cation–cation C–H···π, π···π interactions and anion−cation C–H···N hydrogen bonds between the anion
and cation play an important role in the stacking and stabilizing of the title complex.
相似文献
8.
Gang Chen Ying Tang Qun-Zheng Zhang Ya Wu Shun-Zhen Mu 《Journal of chemical crystallography》2010,40(4):369-372
Abstract
3-Hydroxy-3-nitromethyl-1,3-dihydro-indol-2-one was synthesized from isatin by Henry reaction using an eco-friendly method and characterized by NMR and MS. The crystal structure was determined from single-crystal X-ray diffraction data. It crystallizes in the orthorhombic space group, Pbca, with unit cell dimensions a = 10.515 (2) Å, b = 7.3736 (14) Å, and c = 23.261 (4) Å. The two rings are coplanar and the angle between hydroxyl group and nitromethyl group is 109.07(9)°. In the crystal structure, intermolecular N–H···O and O–H···O hydrogen bonds are responsible for the formation of a 3-dimensional network. No intramolecular hydrogen bond exists. 相似文献9.
B. Sridhar K. Ravikumar H. Krishnan A. N. Singh 《Journal of chemical crystallography》2011,41(3):291-296
Abstract
Crystal structures of anti-migraine drug almotriptan were crystallized with oxalic acid (I) and with terephthalic acid (II) and their crystal structures and molecular associations were determined using X-ray diffraction methods. Crystals of both (I) and (II) are monoclinic, space group P21/c, with a = 5.6270(4) ?, b = 27.6419(19) ?, c = 13.6228(9) ?, β = 93.057(1)°, V = 2115.9(3) ?3, Z = 4 (I) and a = 13.3756(15) ?, b = 15.6065(17) ?, c = 10.7238(12) ?, β = 98.017(2)°, V = 2216.7(4) ?3, Z = 4 (II). In almotriptan oxalate {systematic name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonyl-methyl)-1H-indol-3-yl]-ethanaminium semioxalate}, C17H26N3O2S+, C2HO4 −, (I) and in almotriptan hemi terephthalate hydrate {systematic name: N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonyl-methyl)-1H-indol-3-yl]-ethanaminium hemi terephthalate monohydrate}, C17H26N3O2S+, 0.5(C8H4O4 2−), H2O, (II), both the almotriptan cations form a trimer with the corresponding anions via N–H···O hydrogen bonds. In (I), the oxalate salt is monoprotonated and in (II), the terephthalic acid is located across the inversion centre and exists as doubly protonated anion. In (I), the cation and anion are interlinked by the N–H···O and O–H···O hydrogen bonds into continuous two-dimensional layers generate an R66(34) hydrogen-bonded motif tetramers running parallel to the (0 0 1) plane. In (II), the cation and water form a centrosymmetric tetramer of R44(22) hydrogen-bonded motif via N–H···O and O–H···O hydrogen bonds and further cross-linked by centrosymmetric anions to form an infinite three-dimensional supramolecular hydrogen-bonded networks. 相似文献10.
Abstract
A new acetyl phosphorylamidate P(O)[NHC(O)C6H4(4-NO2)][N(CH(CH3)2)(CH2C6H5)]2 has been synthesized and characterized by elemental analysis, 1H, 13C and 31P NMR, IR and single crystal X-ray diffraction. Single crystal X-ray analysis shows that it belongs to triclinic system, space group P[`1] P\bar{1} , with a = 10.5868(16) Å, b = 11.8058(18) Å, c = 12.4364(19) Å, α = 65.410(3)°, β = 67.492(4)°, γ = 85.879(3)°, V = 1,298.6(3) Å3, and Z = 2. The intermolecular PO···HN hydrogen bond makes H-bonded dimer of molecule with Ci symmetry. In the crystal network, the dimers are aggregated in the chain arrays through π-stacking between p-NO2–C6H4–C(O)–NH– moieties. Moreover, weak C–H···O and C–H···π interactions exist in the crystal network. 相似文献11.
Savariapichai Martin Chandran Revathi Arunachalam Dayalan 《Journal of chemical crystallography》2009,39(12):908-912
Abstract
The title complex: C4H12N2[Co(C4H7N2O2)2Cl2]2·2H2O, viz., PpH2[Co(dmgH)2Cl2]2·2H2O, where, dmgH− = dimethylglyoximate and Pp = piperazine was synthesized and analyzed by single crystal XRD studies. The complex was grown as brown crystals by the slow evaporation method in ethanol. The complex crystallizes as triclinic with the space group p[`1] p\overline{1} and unit cell parameters a = 8.4521 (10) Å, b = 10.0999 (11) Å, c = 10.8952(13) Å; α = 94.066(6)°, β = 106.047(6)° and γ = 100.901(6)°. There are two complex molecules present in the unit cell. The short intra molecular O–H···O hydrogen bonds link the glyoximate moieties in the crystal. 相似文献12.
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
13.
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14.
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15.
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
16.
Abstract The crystal structure of 4,4′-bipyridin-1-ium perchlorate dihydrate, [C10H9N2](ClO4) · 2H2O, is determined by room temperature X-ray diffraction. The compound crystallizes in the triclinic space group P-1 with a = 8.122(3) ?, b = 9.726(3) ?, c = 17.648(6) ?, α = 78.181(4)°, β = 82.797(5)°, γ = 67.439(4)°, Z = 2, V = 1258.4(7) ?3. In the compound, monoprotonated 4,4′-bipyridin-1-ium cations are self-assembled into supramolecular chains along the a-axis through N–H···N hydrogen bonds in a head-to-tail fashion. The chains are stacked via π–π stacking interactions to create
two-dimensional sheets. The interlayer space is occupied by the hydrogen-bonded water chains that are linked to the organic
sheets via C–H···O interactions and the perchlorate anions that are linked to the water chains and the organic sheets via
O–H···O and C–H···O hydrogen bonds, respectively, thus generating a three-dimensional supramolecular architecture.
Index Abstract Supramolecular Network via Hydrogen Bonding and π–π Stacking in 4,4′-Bipyridin-1-ium perchlorate dihydrate
Jian-Yong Zhang, Ai-Ling Cheng and En-Qing Gao*
Monoprotonated 4,4′-bipyridin-1-ium cations are self-assembled into supramolecular chains along the a-axis through N–H···N hydrogen bonds, and these chains are stacked via π–π stacking and hydrogen bond interactions involving
water molecules and perchlorate anions.
相似文献
17.
Abstract Proton transfer occurred during co-crystallization of 1,2-(4-pyridyl)ethane with 2-(4-hydroxyphenylazo)benzoic acid to yield
a salt comprising a 1:2 ratio of 1,2-bis(4-pyridinium)ethane dications and 2-(4-hydroxyphenylazo)benzoate anions. Centrosymmetrically
related anions associate by charge-assisted O–H···O hydrogen bonds to form 24-membered {···OC3N2C4OH}2 synthons. These are connected into a supramolecular polymer via charge-assisted N–H···O hydrogen bonds involving the 1,2-bis(4-pyridinium)ethane
dications. The compound crystallizes in the triclinic space group P−1 with a = 8.517(4) ?, b = 9.110(5) ?, c = 10.477(5) ?, α = 96.850(13)°, β = 94.446(12)°, γ = 104.946(10)° and Z = 1 {two anions and a dication}.
Index Abstract Supramolecular chains mediated by charge-assisted O–H···O and N–H···O hydrogen bonding are found in the salt containing a
1:2 ratio of 1,2-bis(4-pyridinium)ethane dications and 2-(4-hydroxyphenylazo)benzoate anions.
相似文献
18.
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
19.
Jerry P. Jasinski Ray J. Butcher M. T. Swamy B. Narayana B. K. Sarojini H. S. Yathirajan 《Journal of chemical crystallography》2010,40(1):25-28
Abstract
The title compound, C9H10O2S, (I), crystallizes in the triclinic space group, P − 1, with unit cell parameters a = 6.2249(3), b = 7.3733(5), c = 19.5708(12), Å, α = 86.746(5)°, β = 88.682(5)°, γ = 86.988(5)°, Z = 4. The molecule consists of a methyl sulfanyl group bonded to benzyl acetic acid at the 4 position crystallizing with two molecules in the asymmetric unit. The carboxylic acid group from the acetic acid moiety in these two molecules forms a classic O–H···O hydrogen bonded dimer with O···O distances of 2.673(2) and 2.646(2) Å, in a R22 (8) graph-set motif which link the molecules into pairs around inversion centers in the unit cell. The dihedral angles between the mean planes of the R22 (8) graph-set motif with the mean planes of the two nearby benzyl groups within the same dimer in the unit cell are 64.1(6)° and 71.3(4)°, respectively. Within the same dimer the dihedral angle between the two benzyl groups is 45.2(1)°. The structure is supported by a weak intermolecular C–H···Cg π-ring interaction and gives support to molecular packing stability in the unit cell. Comparison to a MOPAC AM1 computational calculation provides support to these observations. 相似文献20.
Shouwen Jin Wenbiao Zhang Daqi Wang Hongfang Gao Jian Zhong Zhou Rongpo Chen Xiaolei Xu 《Journal of chemical crystallography》2010,40(2):87-92