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July 2017 issue
research communications
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The molecular and crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-dihydropyridin-1-yl)methyl]carbamoyl}benzoate hemihydrate is reported. The crystal structure is stabilized by a variety of hydrogen bonds and offset π–π stacking interactions.
CCDC reference: 1552520
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The title compound consists of a bidentate α-iminopyridine ligand and two Cl atoms bound to a zinc(II) cation. Chelate bond lengths are consistent with an unreduced ligand bound to the d10 zinc(II) cation.
CCDC reference: 1552501
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The bimetallic title compound contains an FeIII center coordinated by one chloride ligand, four N atoms and a bridging oxo ligand in a distorted octahedral geometry. The bridging oxo ligand is connected to a second FeIII atom with three coordinating chloride ligands.
CCDC reference: 1552964
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Epalrestat, an important drug for diabetic neuropathy, has been reported to exist in polymphic, solvated and co-crystal forms. Herein, we report on the crystal structure of epalerstat tetrahydrofuran solvate which crystallizes in the triclinic space group P. On desolvation, epalerstat Form II (monoclinic, C2/c) is obtained.
CCDC reference: 1553010
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The title compound, [Ru3(C30H24P2)(C9H11P)(CO)7(μ-H)2], crystallizes with two independent molecules in the asymmetric unit, which have a similar conformation. The molecules have a trigonal–pyramidal structure of the phosphinidene-capped triruthenium core with the bidentate phosphine ligand coordinating to one Ru atom.
CCDC reference: 1552227
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In the title compound, the zinc(II) atom exhibits a a distorted five-coordinate square-pyramidal geometry and is coordinated by one trifluoromethanesulfonate ligand and four N-donor atoms. The resulting complex shows a single-stranded P-helimer structure incorporating π–π and/or σ–π interactions.
CCDC reference: 1553147
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The synthesis and crystal structure of a potentially redox non-innocent pentafluorophenyl-substituted pyridine diimine ligand system are reported.
CCDC reference: 1553189
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S6- and C2-symmetric structure types are possible for homoleptic palladium monodithiolenes in the form of hexameric cubes. The C2-isomer of [Pd(S2C2(CF3)2)]6 is described here and the question of whether additional isomers are possible is answered.
CCDC reference: 1552666
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In the title compound, the central CoII atom is coordinated by four pyrrole N atoms of the porphyrin core and one O atom of the crown ether. Intramolecular N—H⋯O and intermolecular C—H⋯π interactions are observed
CCDC reference: 1552184
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Polymorph screening of the title compound, an efficient multimodal antiviral drug, revealed only a single polymorph, for which the crystal structure is determined in this work.
CCDC reference: 1553547
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A new one-dimensional coordination polymer formed unexpectedly during the synthesis of a Pt-functionalized bipyridine linker for metal–organic frameworks. We report here the synthesis, structure determination and energy-dispersive X-ray spectroscopy analysis of this new coordination polymer.
CCDC reference: 1553409
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Rubidium hydrogen carbonate shows an order/disorder phase transition with the high-temperature phase (HT) having monclinic and the low-temperature phase triclinic symmetry. A comparison is made with the related HT/LT structures of potassium hydrogen carbonate.
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In the structure of the title compound, [Co(NCS)2(H2O)4]·2C8H10N4O2·4H2O, the cobalt metal lies on an inversion centre and is coordinated in a slightly distorted octahedral geometry. In the crystal, the complex molecules interact with the caffeine molecules through O—H⋯N, O—H⋯O, C–H⋯S hydrogen bonds and π–π interactions.
CCDC reference: 1553654
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In the title compound, the 1,3-dioxane ring has an envelope conformation. In the crystal, classical O—H⋯O and N—H⋯O hydrogen bonds link molecules into a sheet structure, and a weak intermolecular C—H⋯Cl interaction extends the sheet structure into a three-dimensional network.
CCDC reference: 1554119
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The molecular structure of 5-fluoroisatin-3-oxime matches the asymmetric unit and is nearly planar. The molecules are linked into a two-dimensional hydrogen-bonded network parallel to the (100) plane and the Hirshfeld surface analysis indicates that the major contributions for the crystal structure cohesion are the O⋯H (28.5%) and H⋯F (16.4%) interactions. An in silico evaluation of the title compound with the VEGFR-2 kinase was carried out and suggests a solid theoretical structure–activity relationship.
CCDC reference: 1554287
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The [Co(C20H14N4S)(H2O)2]2+ cation in the title compound possesses pseudo-C2v point-group symmetry.
CCDC reference: 1554624
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Two 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]acetamide derivatives have folded conformations with the pyrimidine ring being inclined to the benzene ring by 58.64 (8) and 78.33 (9)°.
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The title thiosemicarbazonate complex has the ligands coordinating the ZnII centre via the thiolate S and imine N atoms in each of the two independent molecules comprising the asymmetric unit, leading to N2S2 donor sets and distorted tetrahedal geometries. The crystal features zigzag chains of molecules sustained by N—H⋯N and amine-N—H⋯S hydrogen bonds.
CCDC reference: 1553218
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In the crystal structure of the title compound, almost planar [PtCl2{(C6H4)(NH2)2}] molecules are stacked into columns along the c axis, suggesting Pt⋯Pt interactions.
CCDC reference: 1055177
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Naltrexone [systematic name: 17-(cyclopropylmethyl)-4,5α-epoxy-3,14-dihydroxymorphinan-6-one] is an opioid receptor competitive antagonist that has been widely used to prevent relapse in opioid- and alcohol-dependent subjects. Its chloride salt forms non-isomorphic solvates with ethanol (C20H24O4+·Cl−·C2H5OH) (I), propan-2-ol (C20H24O4+·Cl−·C3H7OH) (II), and 2-methylpropan-2-ol (C20H24O4+·Cl−·C4H9OH) (III). In all these structures, the alcohol molecules occupy infinite solvent-filled channels. All three compounds described are attractive crystalline forms for unambiguous identification of naltrexone chloride after isolation from a pharmaceutical form.
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In the crystal structures of N′-aminopyridine-2-carboximidamide (C6H8N4), 1, and N′-{[1-(pyridin-2-yl)ethylidene]amino}pyridine-2-carboximidamide (C13H13N5), 2, molecules are linked by intermolecular N—H⋯N hydrogen-bonding interactions, forming a two-dimensional network in 1 and a chain in 2.
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The heterobimetallic complex comprises discrete Li–THF complex cations and centrosymmetric bimetallic Mg dianions with the tridentate phenolic ligand tris(3,5-di-tert-butyl-2-hydroxyphenyl)methane in an ion-association mode, with each metal complex core four-coordinate with distorted tetrahedral stereochemistry.
CCDC reference: 1554461
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The title substituted benzohydrazide Schiff base compound is essentially planar, with a trans configuration between the benzene ring molecular components, while the Hirshfeld surface analysis has been used to examine the molecular interactions within the hydrogen-bonded structure
CCDC reference: 1554995
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The structure of the studied adduct consists of two dimethyl sulfoxide molecules coordinating the [C2O4(SnPh3)2] core via their oxygen atoms. The Sn atoms display a trans trigonal–bipyramidal [SnC3O2] arrangement, and the oxalate dianion behaves as a bidentate bridging ligand.
CCDC reference: 1554751
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The title compound, NaTcO4, forms tetragonal crystals both at 100 and 296 K with a thermal volumic expansion coefficient of 1.19 (12) × 10−4 K−1.
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In the title compound, the hydrazide N atom bonded to the C=O group is planar, whereas that bonded to the SO2 group is pyramidally coordinated. The interplanar angle between the ring systems is 40.71 (3)°. In the crystal, molecules are connected by N—H⋯O=C and N—H⋯Nthiazole hydrogen bonds, forming ribbons parallel to the b axis.
CCDC reference: 1555516
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The synthesis of a new asymmetrically substituted hemilactide is reported and its structural analysis, including X-ray crystallographic data, is reported.
CCDC reference: 1555000
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The gold(III) atom in the title complex has a square-planar coordination environment defined by two Cl atoms and a chelating phenanthroline ligand.
CCDC reference: 1555623
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The molecule is non-planar and the dihedral angle between the phenyl rings is 50.72 (4)°. Only a weak directional interaction of the C—H⋯O type combines molecules in infinite chains running along the a axis.
CCDC reference: 1554948
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The crystal packing and intermolecular hydrogen-bonding schemes vary greatly between the three compounds. In all three structures, the nitramide is mainly sp2-hybridized and the bond lengths indicate delocalization of charges on the tetrazole rings.
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The H atom of the oxime moiety is equally disordered over two positions, giving rise to two equivalent hydrogen bonds between adjacent molecules.
CCDC reference: 1556039
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The molecular and crystal structure of an unusual oxadiazolethione derivative is reported. The crystal structure is stabilized by N–H⋯O, N–H⋯S, C–H⋯N and C–H⋯S hydrogen bonds together with C–H⋯π(ring) and π–π contacts.
CCDC reference: 1557216
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The title compound consists of an anti,anti,anti-stereotetrad with a 1,2-carbonate and an alkene motif.
CCDC reference: 1548935
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The redetermination of the crystal structure of potassium tetrathiocyanatomercurate(II) reveals all atoms tombe located and shows much higher precision and accuracy in comparison with the previously determined structure.
CCDC reference: 1556957
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A lanthanum(III) complex with formula LaL3Phen (where L− is the sulfonylamidophosphate (SAPh)-type ligand N-{bis[methyl(phenyl)amino]phosphoryl}benzenesulfonamidate, C6H5SO2NHPO[N(CH3)C6H5]2 has been synthesized and its crystal structure determined.
CCDC reference: 1556367
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The title complex, [CuII(ClO4)(mesoPYBP)](ClO4) {PYBP = 1,1′-bis[(pyridin-2-yl)methyl]-2,2′-bipiperidyl, C22H30N4}, was prepared and found to crystallize with two crystallographically independent complex salt moieties. The metal atoms of the cations adopt a pseudo-square-pyramidal coordination geometry, where the tetradentate aminopyridine ligands (PYBP) are wrapped around the Cu atoms in the equatorial plane.
CCDC reference: 1558167
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The title compounds contain a benzofuran ring and an ortho-substituted phenyl ring connected by a carbonyl bridge. The molecular conformations of both compounds are similar, but differ in the torsion angles between the ortho-substituted phenyl ring and its adjacent carbonyl group. The crystal structures feature C—H⋯O hydrogen bonds.
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The title compound was synthesized using a novel one-pot method under mild conditions and fully characterized using NMR, ESI–MS and SXRD. The supramolecular structure of the title compound is defined by a combination of C—H⋯N and π–π interactions.
CCDC reference: 1506784
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The crystal structures of three 9,9-disubstituted-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetraones and their supramolecular features were studied by X-ray diffraction.
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In the crystal, the molecules are linked by weak C—H⋯O hydrogen bonds, forming supramolecular chains propagating along the [001] direction.
CCDC reference: 1551128