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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

April 2017 issue

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Cover illustration: Chalcone derivatives show a wide range of applications, especially in medicinal chemistry. This report describes the synthesis and crystal structure of a chalcone formed during the reaction between 4-(dimethylamino)benzaldehyde and 2-acetylthiophene in basic ethanolic solution. A Hirshfield surface analysis indicates the H...H and H...C interactions to be most important. A docking study of the compound in the active site of neuramidase shows similar H...Cg(thiophene) contacts as observed in the centrosymmetric dimers present in the crystal packing. See: de Oliveira, Bresolin, Flores, de Farias & de Oliveira [Acta Cryst. (2017). E73, 476-480].

research communications


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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.

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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).

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The current redetermination confirms the previous structure report, but with considerably higher precision and accuracy.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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)°.

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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.

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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.

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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.

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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].

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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.

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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.

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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.

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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.

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

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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The crystal structure of the title compound consists of discrete octa­hedral complexes that are linked by inter­molecular O—H⋯O hydrogen bonding into layers.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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