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 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 (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.

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 bromido-fac-tricarbon­yl[5-(3,4,5-tri­meth­oxy­phen­yl)-3-(pyridin-2-yl)-1H-1,2,4-triazole-κ²N²,N³]rhenium(I) methanol monosolvate

The Re^I 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.

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.

Substitution of indium for chromium in TlIn_5−xCr_xSe₈: crystal structure of TlIn_4.811(5)Cr_0.189(5)Se₈

A substitution of indium for chromium in TlIn₅Se₈ led to the isostructural solid solution TlIn_4.8Cr_0.2Se₈ with only one (Wyckoff position 2a) of three In positions occupied by Cr atoms.

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.

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 (8) rings.

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.

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.

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.

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.

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.

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)°.

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.

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 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].

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.

Ruthenium(II) carbonyl compounds with the 4′-chloro-2,2′:6′,2′′-terpyridine ligand

The Ru^II 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.

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.

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.

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 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 Pt^II atom displays a distorted square-planar coordination.

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.

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.

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 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-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 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 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 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 bis­(4-benzoyl­pyridine-κN)bis­(methanol-κO)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 structure of tetra­aqua­bis­(pyrimidin-1-ium-4,6-diolato-κO⁴)manganese(II)

The crystal structure of the Mn^II 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 and Hirshfeld surface analysis of 1-(4-bromo­phen­yl)-2-{[5-(pyridin-3-yl)-1,3,4-oxa­diazol-2-yl]sulfan­yl}ethan-1-one

In the crystal, the mol­ecules are linked into [100] chains by way of C—H⋯O, C—H⋯N, C—H⋯S hydrogen bonds. The Hirshfeld surface analysis indicates that the most important contributions to the packing are H⋯H (19.5%), N⋯H (17.3%), C⋯H (15.5%), Br⋯H (11.7%), and O⋯H (11.0%) inter­actions.

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.

N′-[1-(5-Bromo-2-hy­droxy­phen­yl)ethyl­idene]isonicotinohydrazide monohydrate: crystal structure and Hirshfeld surface analysis

The organic mol­ecule is twisted with a near orthogonal relationship between the outer rings [dihedral angle = 71.79 (6)°]. Supra­molecular ribbons sustained by hydrogen bonding feature in the mol­ecular packing.

Crystal structure of [2-({2-[(2-azanidyl­benzyl­idene)amino]­benzyl­idene}amino)-4-chloro­phenol­ato]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 [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 Cu^II cation. The presence of the 6-methyl substituent hinders the approach of the pyridine group to the Cu^II core. The bond lengths about Cu^II are significantly longer than those of analogues without the 6-methyl substituents.

Crystal structure of 3,3′-biisoxazole-5,5′-bis­(methyl­ene) dinitrate (BIDN)

The crystal structure and packing of the energetic compound 3,3′-bis-isoxazole-5,5′-bis-methyl­ene dinitrate is reported. Major FTIR, Raman, UV absorption peaks, as well as experimental and calculated density are reported.