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Preview: Forthcoming article in Acta Crystallographica Section E: Structure Reports

Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


Crystal structure of 1,3-bis­(E)-benzyl­idene­amino)­propan-2-ol
The mol­ecular and crystal structure of the title Schiff base derivative is reported. The crystal packing depends on O—H⋯N hydrogen-bonds, augmented by C—H⋯π inter­actions.

Crystal structure of bis­(methanol-κO)bis­(4-benzoyl­pyridine-κN)bis­(thio­cyanato-κN)cobalt(II)
The crystal structure of the title compound consists of discrete octa­hedral complexes that are linked by inter­molecular O—H⋯O hydrogen bonding into layers.

Crystal structures of three 4-substituted-2,2′-bipyridines synthesized by Sonogashira and Suzuki–Miyaura cross-coupling reactions
In the crystal structures of three 4-substituted-2,2′-bi­pyridines prepared using facile synthetic procedures, two novel 4-alkynyl-2,2-bi­pyridines via the Sonogashira cross-coupling reaction and one 4-aryl-2,2′-bi­pyridine via the Suzuki–Miyaura cross-coupling reaction, the planar 4-alkynyl-substituted derivatives are in contrast to the non-planar 4-aryl derivative.

Crystal structure of [2-({2-[(2-amino­benzyl­idene)amino]­benzyl­idene}amino)-4-chloro­phenol­ate]nickel(II)
The metal atom of the title compound is four coordinated. The asymmetrically appended Cl atom and a widely spread π-conjugated system of the complex mol­ecule construct the supra­molecular structures of a hydrogen-bonded chain and a π–π inter­acted column.

Crystal structure of N-(2-Benzoyl-5-ethynylphen­yl)quinoline-2-carboxamide
In the title compound, the quinoline ring system forms a dihedral angle of 20.9 (1)° with ethynyl-substituted benzene ring. The unsubstituted phenyl ring forms a dihedral angles of 52.7 (1)° with the quinoline ring system and 54.1 (1)° with the ethynyl-substituted benzene ring. An intra­molecular bifurcated N—H⋯(O,N) hydrogen bond forms S(5) and S(6) rings. In the crystal, weak C—H⋯O hydrogen bonds link the mol­ecules into a three-dimensional network.

Crystal structure of tetra­aqua­bis­(pyrimidin-1-ium-2–4-diolato-κO4)manganese(II)
The crystal structure of the MnII complex of 4,6-di­hydroxy­primidine (L), [MnL2(H2O)4], shows that the ligand coordinates to the metal ion through one deprotonated hy­droxy group from each of two ligands.

Crystal structure of 4-nitro­phenyl 6-O-ethyl-β-d-galacto­pyran­oside monohydrate
The pyran­oid ring of the title compound C14H19NO8·H2O has a 4C1 conformation and the 4-nitro­phenyl moiety is essentially planar. The galactoside mol­ecules are connected by several O—H⋯O hydrogen bonds, forming a sheet lying parallel to (100), and by inter­molecular C—H⋯O inter­actions.

Crystal structure of bis­(1,10-phenanthroline-κ2N,N′)(1,3-thia­zole-2-thiol­ato-κ2S2,N)nickel(II) hexa­fluorido­phosphate 1,4-dioxane sesquisolvate
2-Mercapto­thia­zolate is generally used as a monodentate and bridging ligand. We report here the crystal structure of a new type of nickel(II) complex in which the 2-mercapto­thia­zolate ligand acts as a chelating and non-bridging ligand.

Crystal structure of [Cu(tmpen)](BF4)2 (tmpen is N,N,N′,N′-tetra­kis­[(6-methyl­pyridin-2-yl)meth­yl]ethane-1,2-di­amine)
The mononuclear copper complex {N,N,N′,N′-tetra­kis­[(6-methyl­pyridin-2-yl)meth­yl]ethane-1,2-di­amine-κ6N}copper(II) bis­(tetra­fluorido­borate) shows a distorted octa­hedral environment around the CuII cation. The presence of the 6-methyl substituent hinders the approach of the pyridine group to the CuII core. The bond lengths about CuII are significantly longer than those of analogues without the 6-methyl substituents.

Crystal structure and absolute configuration of (4S,5R,6S)-4,5,6-trihy­droxy-3-methyl­cyclo­hex-2-enone (gabosine H)
The absolute configuration of the title compound, determined as 4S,5R,6S on the basis of the synthetic pathway, was confirmed by single-crystal X-ray diffraction. The mol­ecule is formed by a substituted six-membered cyclo­hexene ring adopting an envelope conformation and substituted by carbonyl, methyl and hydroxyl groups. The supra­molecular structure is mainly built by a combination of O—H⋯O and weaker C—H⋯O hydrogen bonds.

Crystal structure of 2-(aza­niumylmeth­yl)pyridinium bis(hydrogen squarate)
The structure of the title squarate salt is reported. Classical N—H⋯O and O—H⋯O hydrogen bonds combine with weak C—O⋯π(ring) and π–π contacts to stabilize the crystal packing.

Hydrazinium 2-amino-4-nitro­benzoate dihydrate: crystal structure and Hirshfeld surface analysis
In the title salt dihydrate, the conrotatory relationship between the carboxyl­ate and nitro groups of the anion leads to a dihedral angle between them of 26.73 (15)°. Substantial charge-assisted water-O—H⋯O(carboxyl­ate) hydrogen bonding leads to supra­molecular zigzag chains. These are connected into a three-dimensional architecture by N—H⋯O and N—H⋯N hydrogen bonds.

Structure of 2,2′-(5-tert-butyl-1,3-phenyl­ene)bis­(1-pentyl-1H-benzimidazol-3-ium) tetra­chlorido­mercurate(II)
The structure of a 2,2′-[5-(tert-but­yl)-1,3-phenyl­ene)bis­(1-pentyl-1H-benzimidazol-3-ium) salt of the tetra­chlorido­mercurate(II) anion is reported in which there is an N—H⋯Cl⋯H—N trifurcated hydrogen bond.

Crystal structures of two platinum(II) complexes containing ethyl eugenoxyacetate and 2-amino­pyridine
The synthesis and crystal structures of two platinum(II) complexes containing one or two Cl atoms, an eugenol derivative and 2-amino­pyridine as ligand are described. The central PtII atom displays a distorted square-planar coordination.

Formamidinium iodide: crystal structure and phase transitions
Crystal structure, thermal behaviour and phase transitions of formamidinium iodide were studied by DTG, DSC, powder diffraction and X-ray crystallography.

Crystal structure of O-benzyl-l-tyrosine N-carb­oxy anhydride
In the title compound, known also as (S)-4-[4-(benz­yloxy)benz­yl]oxazolidine-2,5-dione, the benz­yloxy and benzyl rings are almost coplanar, making a dihedral angle of 0.078 (10)°, and are inclined to the oxazolidine ring by 59.16 (11) and 58.42 (11)°, respectively.

Crystal structures of the Schiff base derivatives (E)-N′-[(1H-indol-3-yl)methyl­idene]isonicotino­hydrazide ethanol monosolvate and (E)-N-methyl-2-[1-(2-oxo-2H-chromen-3-yl)ethyl­idene]hydrazinecarbo­thio­amide
In the two title Schiff base derivatives, the (E)-N′-[(1H-indol-3-yl)methyl­idene]isonicotinohydrazide mol­ecules and (E)-N-methyl-2-[1-(2-oxo-2H-chromen-3-yl)ethyl­idene]hydrazinecarbo­thio­amide mol­ecules form a tape structure and a helical chain structure, respectively, through hydrogen bonds.

Crystal structure of 4,4′-di­nitro-[1,1′-biphen­yl]-2-amine
In the title biphenyl derivative, the dihedral angle between the benzene rings is 52.84 (10)°. In the crystal, mol­ecules are linked by two pairs of N—H⋯O hydrogen bonds, forming chains propagating along [101].

A cinnamaldehyde Schiff base of S-(4-methyl­benz­yl) di­thio­carbazate: crystal structure, Hirshfeld surface analysis and computational study
The title di­thio­carbazate ester has approximate mirror symmetry with the putative plane bis­ecting the –CH2(tolyl-4) residue. The configuration about each double bond in the N—N=C—C=C chain is E; the chain has an all trans conformation. In the crystal, N—H⋯S and C—H⋯π inter­actions link the mol­ecules into a three-dimensional network.

Crystal structure and Hirshfeld surface analysis of 1-(4-chloro­phen­yl)-2-{[5-(4-chloro­phen­yl)-1,3,4-oxa­diazol-2-yl]sulfan­yl}ethanone
The title heterocyclic compound is contains an oxadizole and two chloro-substituted phenyl rings. In the crystal, C—H⋯N hydrogen bonding links the mol­ecules into undulating ribbons parallel to the b axis. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are the H⋯C (18%), H⋯H (17%), H⋯Cl (16.6%), H⋯O (10.4%), H⋯N (8.9%) and H⋯S (5.9%) inter­actions.

Ruthenium(II) carbonyl compounds with the 4′-chloro-2,2′:6′,2′′-terpyridine ligand
The RuII atoms in the crystal structures of two new potential catalyst precursors, [Ru(Tpy-Cl)(CO)2Cl][Ru(CO)3Cl3] and [Ru(Tpy-Cl)(CO)2Cl2] (Tpy-Cl = 4′-chloro 2,2′:6′,2′′-terpyridine-κ3N), exhibit distorted octa­hedral coordination spheres.

Crystal structure of trans-di­chloridobis­[N-(5,5-di­methyl-4,5-di­hydro-3H-pyrrol-2-yl-κN)acetamide]palladium(II) dihydrate
The synthesis and crystal structure of the complex trans-[di­chlorido-bis­(N-(4,5-di­hydro-5,5-dimethyl-3H-pyrrol-2-yl)acetamide)]palladium(II) dihydrate is described.

The silver(I) nitrate complex of the ligand N-(pyridin-2-ylmeth­yl)pyrazine-2-carboxamide: a metal–organic framework (MOF) structure
The reaction of silver(I) nitrate with the mono-substituted pyrazine carboxamide ligand, N-(pyridin-2-ylmeth­yl)-pyrazine-2-carboxamide, led to the formation of a metal-organic framework (MOF) structure.

Crystal structure of 4,5-di­bromo­phenanthrene
The mol­ecule is positioned on a twofold rotation axis and the asymmetric unit consists of half a mol­ecule with the other half being generated by symmetry. The presence of two large bromine atoms in the bay region significantly distorts the mol­ecule from planarity. The mol­ecules pack in layers in the crystal with slippage in the stacking arrangement. While all of the mol­ecules within each layer are oriented in the same direction, those in adjacent layers are oriented in the opposite direction, leading to anti-parallel stacks.

1-Butyl-1-chloro-3-methyl-3H-2,1λ4-benzoxa­tellurole: crystal structure and Hirshfeld analysis
Two chemically similar mol­ecules comprise the asymmetric unit and these are connected via Te⋯O secondary bonding. The coordination geometry for each mol­ecule is based on an octa­hedron with the lone-pair of electrons occupying a position opposite to the n-butyl group.

Crystal structure of methyl (4R)-4-(4-meth­oxy­benzo­yl)-4-{[(1R)-1-phenyl­eth­yl]carbamo­yl}butano­ate
The CAN oxidation of a β-lactam leads to a 4-substituted glutarate. In the crystal, amide-C(4) N—H⋯O and reinforcing C—H⋯O hydrogen bonds link the mol­ecules into infinite [010] chains. Further C—H⋯O hydrogen bonds cross-link the chains in the c-axis direction.

Tricaesium citrate monohydrate, Cs3C6H5O7·H2O: crystal structure and DFT comparison
The crystal structure of tricaesium citrate monohydrate has been solved and refined using laboratory X-ray single-crystal diffraction data, and optimized using density functional techniques.

Inter­action between maleic acid and N-R-furfuryl­amines: crystal structure of 2-methyl-N-[(5-phenyl­furan-2-yl)meth­yl]propan-2-aminium (2Z)-3-carb­oxy­acrylate and N-[(5-iodo­furan-2-yl)meth­yl]-2-methyl­propan-2-aminium (2Z)-3-carb­oxy­prop-2-enoate
The mol­ecular and crystal structures of two N-(furylmeth­yl)propan-2-aminium salts – the products of inter­action between maleic acid and N-R-furfuryl­amines – were studied by X-ray diffraction and correlated with their lack of reactivity in [4 + 2] cyclo­addition reactions.

A two-dimensional coordination polymer: poly[[bis­[μ2-N-ethyl-N-(pyridin-4-ylmeth­yl)di­thio­carbamato-κ3N:S,S′]cadmium(II)] 3-methyl­pyridine monosolvate]
The title compound, {Cd[S2CN(Et)CH2py]2.3-methyl­pyridine}n, is a two-dimensional coordination polymer with square channels in which reside the 3-methyl­pyridine mol­ecules.

A triclinic polymorph of tri­cyclo­hexyl­phosphane sulfide: crystal structure and Hirshfeld surface analysis
The conformation found for (C6H11)3P=S in the triclinic polymorph lacks the mirror symmetry found in the ortho­rhom­bic form. Nevertheless, the conformations are in essential agreement. In the crystal, linear supra­molecular chains are sustained by methine-C—H⋯S(thione) inter­actions.

Synthesis and crystal structure of bis­(μ-2-methyl­benzene­thiol­ato-κ2S:S)bis­[meth­yl(2-methyl­benzene­thiol­ato-κS)indium(III)]
The dinuclear compound, [Me(2-MeC6H4S)In-μ-(2-MeC6H4S)2InMe(2-MeC6H4S)], was prepared from the 1:2 reaction of Me3In and 2-MeC6H4SH in toluene. Its crystal structure exhibits a four-membered In2S2 ring core via bridging (2-MeC6H4S) groups. The dimeric units are further associated into a one-dimensional polymeric structure via inter­molecular In⋯S contacts.

Crystal structure of (2E)-3-[4-(di­methyl­amino)­phen­yl]-1-(thio­phen-2-yl)prop-2-en-1-one
In the title chalcone-thio­phene derivative, the dihedral angle between the aromatic and the thio­phene rings is 11.4 (2)°. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯S weak inter­actions along [100], forming rings of R22(8) graph-set motif, by C—H⋯O weak inter­actions along [010], forming C(6) chains, and by weak H(meth­yl–group)⋯Cg(thio­phene ring) inter­actions into dimers; the crystal packing resembles a herringbone arrangement when viewed along [100]. A mol­ecular docking calculation of the title compound with the neuraminidase enzyme was carried out.

Crystal structure of Pigment Red 254 from X-ray powder diffraction data
The crystal structure of Pigment Red 254 was successfully solved from laboratory X-ray powder diffraction data by the simulated annealing method followed by Rietveld refinement. The dihedral angle between the benzene and pyrrole rings is 11.1 (2)°. In the crystal, mol­ecules are linked via N—H⋯O hydrogen bonds, forming chains along [110] incorporating R_{2}^{2}(8) rings.

Substitution of indium for chromium in TlIn5−xCrxSe8: crystal structure of TlIn4.811(5)Cr0.189(5)Se8
A substitution of indium for chromium in TlIn5Se8 led to the isostructural solid solution TlIn4.8Cr0.2Se8 with only one (Wyckoff position 2a) of three In positions occupied by Cr atoms.

Crystal structure of bromido-fac-tricarbon­yl[5-(3,4,5-tri­meth­oxy­phen­yl)-3-(pyridin-2-yl)-1H-1,2,4-triazole-κ2N2,N3]rhenium(I) methanol monosolvate
The ReI atom in the title methanol solvate is coordinated octa­hedrally by two N atoms of the chelating organic ligand, one Br atom and three facially configured carbonyl ligands. Hydrogen bonds between the complex and methanol solvent mol­ecules lead to a layered arrangement in the structure.

Crystal structures of N-(4-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide and N-(3-chloro­phen­yl)-2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide
The title compounds, (I) and (II), are 2-[(di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. The mol­ecules have a folded conformation, with the pyrimidine ring being inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in the two independent mol­ecules of compound (II).

Redetermination of the crystal structure of di­methyl­bis­[2,4-penta­nedionato(1−)-κ2O2,O4]tin(IV)
The current redetermination confirms the previous structure report, but with considerably higher precision and accuracy.

Crystal structure of di­aqua­bis­(4-cyano­pyridine-κN)bis­(thio­cyanato-κN)iron(II) 4-cyano­pyridine disolvate
The crystal structure of the title compound consists of discrete octa­hedral complexes and additional cyano­pyridine solvate mol­ecules that are linked by inter­molecular O—H⋯N and C—H⋯N hydrogen bonding into a three-dimensional network.

Crystal and mol­ecular structure of (2Z,5Z)-3-(2-meth­oxy­phen­yl)-2-[(2-meth­oxy­phen­yl)imino]-5-(4-nitro­benzyl­idene)thia­zolidin-4-one
In the title mol­ecule, both meth­oxy­phenyl groups are nearly perpendicular to the thia­zole ring and are nearly perpendicular to each other. In the crystal, a series of C—H⋯N, C—H⋯O and C—H⋯S hydrogen bonds, augmented by several C—H⋯π(ring) inter­actions, produce a three-dimensional architecture of mol­ecules stacked along the b-axis direction.

Crystal structure and Hirshfeld surface analysis of ethyl 5-phenyl­isoxazole-3-carboxyl­ate
In the title isoxazole derivative, the phenyl and isoxazole rings are in the same plane, as indicated by the C—C—C—O torsion angle of 0.1 (3)°. The ester group has an extended conformation and is almost in the same plane with respect to the isoxazole ring, as indicated by the O—C—C—N torsion angle of −172.86 (18)°.