PubMed Journal Database | Acta crystallographica. Section C, Crystal structure communications 
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Showing PubMed Articles 1–25 of 113 from Acta crystallographica. Section C, Crystal structure communications
Ternary K2Zn5As4-type pnictides Rb2Cd5As4 and Rb2Zn5Sb4, and the solid solution Rb2Cd5(As,Sb)4.
Dirubidium pentacadmium tetraarsenide, Rb2Cd5As4, dirubidium pentazinc tetraantimonide, Rb2Zn5Sb4, and the solid-solution phase dirubidium pentacadmium tetra(arsenide/antimonide), Rb2Cd5(As,Sb)4 [or Rb2Cd5As3.00(1)Sb1.00(1)], have been prepared by direct reaction of the component elements at high temperature. These compounds are charge-balanced Zintl phases and adopt the orthorhombic K2Zn5As4-type structure (Pearson symbol oC44), featuring a three-dimensional [M5Pn4](2-) framework [M = Zn or Cd; Pn is a pni...
A new oxyfluorotellurate(IV), InTe2O5F.
A new oxyfluorotellurate(IV), indium fluoridopentaoxidotellurate(IV), InTe2O5F, has been synthesized by solid-state reaction and structurally characterized. The crystal structure consists of a three-dimensional framework formed by InO4F2 octahedra and Te2O5 units. The InO4F2 octahedra are linked through the F atoms, which lie on twofold axes, giving rise to helical chains. These helical chains are connected via the Te2O5 units. The helical chains of indium octahedra surround cavities, into which the lone pa...
In the title Cu(II) complex, [Cu(C19H14O3P)2(C3H7NO)(H2O)2], the molecule is bisected by a twofold axis relating the two 2-(diphenylphosphoryl)benzoate (ODPPB) ligands. The asymmetric unit consists of a Cu(II) metal centre on the symmetry axis, an ODPPB ligand, one water ligand and one dimethylformamide (DMF) ligand (disordered around the twofold axis). The Cu(II) ion has fivefold coordination provided by two carboxylate O atoms from two ODPPB ligands, two O atoms from two coordinated water molecules and an...
The title compound, poly[[μ4-5-carboxy-4-carboxylato-2-(pyridin-4-yl)-1H-imidazol-1-ido]disilver(I)], [Ag2(C10H5N3O4)]n, was synthesized by reacting silver nitrate with 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarboxylic acid (H3PyIDC) under hydrothermal conditions. The asymmetric unit contains two crystallographically independent Ag(I) cations and one unique HPyIDC(2-) anion. Both Ag(I) cations are three-coordinated in distorted T-shaped coordination geometries. One Ag(I) cation is coordinated by one N and two...
3,4-Dimethoxy-trans-cinnamic acid (Dmca) reacts with zinc sulfate in the presence of 4-(1H-pyrazol-3-yl)pyridine (L1) or 4,4'-bipyridine (L2) under hydrothermal conditions to afford two mixed-ligand coordination complexes, namely tetrakis(μ-3,4-dimethoxy-trans-cinnamato-κ(2)O:O')bis[[4-(1H-pyrazol-3-yl)pyridine]zinc(II)] heptahydrate, [Zn2(C11H11O4)4(C8H7N3)2]·7H2O or [Zn2(Dmca)4(L1)2]·7H2O, (I), and catena-poly[[bis(3,4-dimethoxy-trans-cinnamato-κO)zinc(II)]-μ-4,4'-bipyridine-κ(2)N:N'], [Zn(C11H11O4...
The novel asymmetric bridging ligand 1-[(pyridin-3-yl)methyl]-2-[4-(pyridin-3-yl)phenyl]-1H-benzimidazole (L) has been used to construct the coordination polymers catena-poly[[[dibromidocadmium(II)]-μ3-1-[(pyridin-3-yl)methyl]-2-[4-(pyridin-3-yl)phenyl]-1H-benzimidazole] monohydrate], {[CdBr2(C24H18N4)]·H2O}n, (I), and catena-poly[[diiodidocadmium(II)]-μ3-1-[(pyridin-3-yl)methyl]-2-[4-(pyridin-3-yl)phenyl]-1H-benzimidazole], [CdI2(C24H18N4)]n, (II). Compounds (I) and (II) are closely related one-dimensio...
The title complex, [Ir2(C18H13FNO2S)4Cl2]·C7H8, was crystallized from dichloromethane solution under a toluene atmosphere. It is a dimeric complex in which each of the two Ir(III) centres is octahedrally coordinated by two bridging chloride ligands and by two chelating cyclometalated 2-(4-benzylsulfonyl-2-fluorophenyl)pyridine ligands. The crystal structure analysis unequivocally establishes the trans disposition of the two cyclometalated ligands bound to each Ir(III) centre, contrary to our previous hypot...
The solvothermal reaction of MnCl2·H2O and 5-methoxybenzene-1,3-dicarboxylic acid (MeO-m-H2BDC) led to a three-dimensional Mn(II) metal-organic framework, namely poly[(dimethylformamide-κO)(μ4-5-methoxybenzene-1,3-dicarboxylato-κ(4)O(1):O(1'):O(3),O(3'):O(3))manganese(II)], [Mn(C9H6O5)(C3H7NO)]n or [Mn(MeO-m-BDC)(DMF)]n (DMF is dimethylformamide). The Mn(II) atom is six-coordinated and exhibits a distorted octahedral geometry formed by five carboxylate O atoms from four different MeO-m-BDC(2-) anionic l...
In the title compound, catena-poly[[[N,N'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide]chloridozinc(II)]-μ-[1,1'-biphenyl]-4,4'-dicarboxylato-[[N,N'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide]chloridozinc(II)]-μ-[N,N'-bis(pyridin-3-ylmethyl)-[1,1'-biphenyl]-4,4'-dicarboxamide]], [Zn2(C14H8O4)Cl2(C26H22N4O2)3]n, the Zn(II) centre is four-coordinate and approximately tetrahedral, bonding to one carboxylate O atom from a bidentate bridging dianionic [1,1'-biphenyl]-4,4'-dicarbox...
The crystal structure of the title novel one-dimensional ABX3-type organic-inorganic hybrid complex {(C10H16N)[CdCl3]}n, (I), consists of benzyltrimethylammonium (Me3BzN(+)) cations and one-dimensional anionic {[Cd(μ-Cl)3](-)}∞ chains. Each Cd(II) centre is hexacoordinated by bridging chloride ligands, giving a slightly distorted octahedral Cd(μ-Cl)6 arrangement. The octahedra are linked by two opposite shared faces, giving rise to an almost perfectly linear anionic {[Cd(μ-Cl)3](-)}∞ chain in the a-a...
The asymmetric unit of the title compound, [Pb2(C8H3IO4)2(CH4O)]n, contains two Pb(II) atoms, two 5-iodoisophthalate (5-IIP(2-)) ligands and one coordinated methanol molecule. One Pb atom is eight-coordinated, surrounded by seven carboxylate O atoms from five 5-IIP(2-) ligands and one O atom from the terminal methanol ligand. The other Pb atom is seven-coordinated in a hemidirected geometry, surrounded by seven carboxylate O atoms from five 5-IIP(2-) ligands. Both Pb atoms are connected by carboxylate group...
Different extended packing motifs of dichlorido[2-(pyridin-2-yl)-1,10-phenanthroline]copper(II), [CuCl2(C17H11N3)], are obtained, depending on the crystallization conditions. A triclinic form, (I), is obtained from dimethylformamide-diethyl ether or methanol, whereas crystallization from dimethylformamide-water yields a monoclinic form, (II). In each case, the Cu(II) centre is in a five-coordinate distorted square-pyramidal geometry. The extended packing for both forms can be described as a highly offset π...
rac-Bis{μ-trans-2,2'-[pentane-1,5-diylbis(azanediyl)]ditroponato}dipalladium(II), [Pd2(C19H20N2O2)2], has been synthesized and fully characterized using single-crystal X-ray diffraction, (1)H NMR, FT-IR and mass spectroscopy. The trans coordination, vaulted structure and anti conformation have been unequivocally established from the X-ray diffraction studies. This is the first example of a bis(aminotroponato)palladium complex. In the crystalline state, the molecule has twofold symmetry and each molecular u...
catena-Polytris(μ3-acetylacetonato)nickelate(II)sodium(I).
The title complex, [NaNi(C5H7O2)3]n, contains an anionic tris(acetylacetonato)nickelate(II) unit, [Ni(acac)3](-) (acac is acetylacetonate), with a highly regular octahedral coordination geometry. The Ni(II) cation lies on a Wyckoff a site, resulting in D3 symmetry of the anion. Charge balance is provided by sodium cations, which occupy Wyckoff type b sites. Each sodium cation is surrounded by two [Ni(acac)3](-) anions, each of which is connected to the alkali metal through three O atoms, in a fac configurat...
The title cocrystal contains two chiral conformational diastereomers, viz. (1S,2R,RN)- and (1S,2R,SN)-, of [2,4-di-tert-butyl-6-{[(1-oxido-1-phenylpropan-2-yl)(methyl)amino]methyl}phenolato](methanol)-cis-dioxidomolybdenum(VI), [Mo(C25H35NO2)O2(CH3OH)], representing the first example of a structurally characterized molybdenum complex with enantiomerically pure ephedrine derivative ligands. The Mo(VI) cations exhibit differently distorted octahedral coordination environments, with two oxide ligands positione...
In the title complex salt, (C6H6N5)2[ZnCl4], the Zn(II) cation is coordinated by four chloride ligands in a distorted tetrahedral geometry. The organic cations and complex anions are connected by N-H...Cl hydrogen bonds, leading to the formation of a three-dimensional network. The title complex salt was synthesized by the reaction of sodium azide, pyridine-2-carbonitrile and ZnCl2 in aqueous solution. The salt was characterized by elemental analysis and IR and UV-Vis spectroscopy.
L-Serinium semi-maleate, (I), and DL-serinium semi-maleate, (II), both C3H8NO3(+)·C4H3O4(-), provide the first example of chiral and racemic anhydrous serine salts with the same organic anion. A comparison of their crystal structures with each other, with the structures of the pure components (L-serine polymorphs, DL-serine and maleic acid) and with other amino acid maleates is important for understanding the formation of the crystal structures, their response to variations in temperature and pressure, and...
Isomeric 3- and 4-chloro-N-1-(1H-pyrrol-2-yl)ethylideneaniline.
The title isomers, namely 3-chloro-N-[1-(1H-pyrrol-2-yl)ethylidene]aniline, (I), and 4-chloro-N-[1-(1H-pyrrol-2-yl)ethylidene]aniline, (II), both C12H11ClN2, differ in the position of the chlorine substitution. Both compounds have the basic iminopyrrole structure, which shows a planar backbone with similar features. The dihedral angle formed by the planes of the pyrrole and benzene rings is 75.65 (7)° for (I) and 86.56 (8)° for (II). The H atom bound to the pyrrole N atom is positionally disordered an...
Pentane-1,5-diaminium dibromide.
The crystal structure of the title salt, C5H16N2(2+)·2Br(-), with Z = 12 and more unusually Z' = 3, forms part of a small group of crystal structures in the Cambridge Structural Database that are ammonium bromide salts. One of the diaminium cation chains in the asymmetric unit exhibits positional disorder, which was modelled using a suitable disorder model. This compound also exhibits organic-inorganic layering in its packing arrangement that is typical of this class of compound. An extensive complex three...
Crystal structures are reported for three substituted 1H-imidazole-4,5-dicarbonitrile compounds used as catalysts for the coupling reaction of nucleoside methyl phosphonamidites, namely 2-(3',5'-dimethylbiphenyl-2-yl)-1H-imidazole-4,5-dicarbonitrile, C19H14N4, (I), 2-(2',4',6'-trimethylbiphenyl-2-yl)-1H-imidazole-4,5-dicarbonitrile, C20H16N4, (II), and 2-[8-(3,5-dimethylphenyl)naphthalen-1-yl]-1H-imidazole-4,5-dicarbonitrile, C23H16N4, (III). The asymmetric unit of (I) contains two independent molecules wit...
The structures of two ammonium salts of 3-carboxy-4-hydroxybenzenesulfonic acid (5-sulfosalicylic acid, 5-SSA) have been determined at 200 K. In the 1:1 hydrated salt, ammonium 3-carboxy-4-hydroxybenzenesulfonate monohydrate, NH4(+)·C7H5O6S(-)·H2O, (I), the 5-SSA(-) monoanions give two types of head-to-tail laterally linked cyclic hydrogen-bonding associations, both with graph-set R4(4)(20). The first involves both carboxylic acid O-H...Owater and water O-H...Osulfonate hydrogen bonds at one end, and am...
The structures of the anhydrous proton-transfer compounds of the sulfa drug sulfamethazine with 5-nitrosalicylic acid and picric acid, namely 2-(4-aminobenzenesulfonamido)-4,6-dimethylpyrimidinium 2-hydroxy-5-nitrobenzoate, C12H15N4O2S(+)·C7H4NO4(-), (I), and 2-(4-aminobenzenesulfonamido)-4,6-dimethylpyrimidinium 2,4,6-trinitrophenolate, C12H15N4O2S(+)·C6H2N3O7(-), (II), respectively, have been determined. In the asymmetric unit of (I), there are two independent but conformationally similar cation-anion h...
In the molecule of 4-(2-chlorophenyl)pyrrolo[1,2-a]quinoxaline, C17H11ClN2, (I), the bond lengths are consistent with electron delocalization in the two outer rings of the fused tricyclic system, with a localized double bond in the central ring. The molecules of (I) are linked into chains by a π-π stacking interaction. In (4RS)-4-(1,3-benzodioxol-6-yl)-4,5-dihydropyrrolo[1,2-a]quinoxaline, C18H14N2O2, (II), the central ring of the fused tricyclic system adopts a conformation intermediate between screw-boa...
Five N'-benzylidene-N-methylpyrazine-2-carbohydrazides.
The compounds N'-benzylidene-N-methylpyrazine-2-carbohydrazide, C13H12N4O, (IIa), N'-(2-methoxybenzylidene)-N-methylpyrazine-2-carbohydrazide, C14H14N4O2, (IIb), N'-(4-cyanobenzylidene)-N-methylpyrazine-2-carbohydrazide dihydrate, C14H11N5O·2H2O, (IIc), N-methyl-N'-(2-nitrobenzylidene)pyrazine-2-carbohydrazide, C13H11N5O3, (IId), and N-methyl-N'-(4-nitrobenzylidene)pyrazine-2-carbohydrazide, C13H11N5O3, (IIe), have dihedral angles between the pyrazine rings and the benzene rings in the range 55-78°. These...
A water wire in L-prolyl-L-serine monohydrate.
Despite the extra functional group in the serine side chain, the crystal packing arrangement of the title compound {systematic name: (S)-3-hydroxy-2-[(S)-pyrrolidine-2-carboxamido]propanoic acid monohydrate}, C8H14N2O4·H2O, is essentially the same as observed for a series of L-Pro-L-Nop peptide hydrates, where Nop is a strictly nonpolar residue. This is rendered possible by a monoclinic P21 packing arrangement with Z' = 2 that deviates from orthorhombic P212121 symmetry only for the seryl hydroxy groups, w...
