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April 2017 issue
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.
CCDC reference: 1534965
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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.
CCDC reference: 1534819
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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.
CCDC reference: 1535563
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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.
CCDC reference: 1535922
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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.
CCDC reference: 1535292
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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.
CCDC reference: 1535967
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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.
CCDC reference: 1536014
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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.
CCDC reference: 1535178
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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.
CCDC reference: 1524270
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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 (8) rings.
CCDC reference: 1517793
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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.
CCDC reference: 1534261
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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.
CCDC reference: 1536526
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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.
CCDC reference: 1537363
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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.
CCDC reference: 1537327
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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)°.
CCDC reference: 1534636
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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.
CCDC reference: 1537331
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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.
CCDC reference: 1532540
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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.
CCDC reference: 1537500
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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].
CCDC reference: 1537734
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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.
CCDC reference: 1538344
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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.
CCDC reference: 1538746
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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.
CCDC reference: 1537011
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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.
CCDC reference: 1538402
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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.
CCDC reference: 1538892
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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.
CCDC reference: 1538918
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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.
CCDC reference: 1539577
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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.
CCDC reference: 1539718
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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.
CCDC reference: 1539719
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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.
CCDC reference: 1539327
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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.
CCDC reference: 1540326
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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.
CCDC reference: 1539878
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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.
CCDC reference: 1540579
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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.
CCDC reference: 1540296
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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.
CCDC reference: 1540550
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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.
CCDC reference: 1539785
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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.
CCDC reference: 1440025
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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.
CCDC reference: 1540757