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October 2017 issue
research communications
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The characteristic structural feature of a new two-dimensional Zn coordination polymer is an infinite polymeric layer parallel to the crystallographic (132) plane.
CCDC reference: 1564369
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Accurate structural parameters (bond lengths and angles) of dimethyl sulfoxide, DMSO, have been obtained from the redetermination of its crystal structure by single-crystal X-ray diffraction at 100 K using CCD data in order to get a reference point for the deformation of the chemically bonded molecule. In addition, the new data show that molecule approximates Cs symmetry in the solid state where all atoms occupy general positions.
CCDC reference: 1571260
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The syntheses and crystal structures of the title dioxane hemisolvates of N-(7-bromomethyl-1,8-naphthyridin-2-yl)acetamide and bis[N-(7-dibromomethyl-1,8-naphthyridin-2-yl)acetamide] are described.
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The title compound, 7β-hydroxyroyleanone, an abietane-type diterpene, was isolated from Taxodium ascendens (B.).
CCDC reference: 1551129
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The crystal structure of the enantiopure sulfoxide of a 2,3,5,6-tetrahydro-1,3-thiazin-4-one exhibits a twisted half-chair pucker for the thiazine ring. Intermolecular N—H ⋯O hydrogen-bonding interactions form a two-dimensional layered structure lying parallel to (001).
CCDC reference: 1571357
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Tranexamic acid is an antifibrinolytic amino acid that exists as a zwitterion [trans-4-(ammoniomethyl)cyclohexane-1-carboxylate] in the solid state. Its reaction with copper chloride lead to the formation of a copper(II) paddle-wheel structure.
CCDC reference: 1571897
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The new polymorph of lithium tetrachloridoaluminate, LiAlCl4, adopts a defect wurtz-stannite-type of structure and is metastable.
CCDC reference: 1570829
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The title compounds are monomeric models for a polythionoester and a poly(ester-co-thionoester). The molecules adopt all-trans structures with intermolecular C⋯S close contacts and C—H⋯π interactions. Both crystals have almost the same molecular packing in space group P21/c.
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The synthesis and structures of three manganese(II) pyridine N-oxide complexes are presented.
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The title compound, C18H22FN5O8S, is used as a herbicide. The crystal structure is stabilized by N/C—H⋯O hydrogen bond, C—H⋯F and C—H⋯π interactions with weak π–π interactions contacts to form a three-dimensional architecture.
CCDC reference: 1572854
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Tin forms mononuclear chelate complexes with κC,κN-coordinated carboranylamidinate ligands, in which the Sn atom exhibits a trigonal–bipyramidal (SnIV) or pseudo-trigonal–bipyramidal (SnII) coordination.
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The title Schiff base was synthesized via the condensation reaction of 3,5-di-tert-butyl-4-hydroxybenzaldehyde and 2-hydrazinylpyridine and crystallized with a single molecule in the asymmetric unit. The conformation about the C=N bond is E. In the crystal, N—H⋯N hydrogen bonds connect pairs of molecules into dimers. In addition, weak C—H⋯O hydrogen bonds and C—H⋯π interactions are observed.
CCDC reference: 1567740
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A new organic perchlorate (C9H22N2)[ClO4]2 was synthesized by slow evaporation at room temperature and its crystal structure was determined. This compound was characterized by TGA–DSC and Hirshfeld surface analysis.
CCDC reference: 1010810
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The mononuclear title compound features a Zn2+ ion coordinated by two symmetrically binding dithiocarbamate ligands and one end of a 4-pyridinealdazine molecule with the resulting NS4 donor set tending towards a square-pyramidal geometry.
CCDC reference: 1572824
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A linear SP coordination geometry for the gold atom is found in the title structure, which also features a short intramolecular Au⋯O interaction, in contrast to a Au⋯π interaction found in the first polymorph.
CCDC reference: 1573275
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The molecular and crystal structure of the insecticide fipronil is reported. In the crystal, N—H⋯N, N—H⋯O, C—H⋯F hydrogen bonds, C—N⋯π and C—Cl⋯π interactions link adjacent molecules, forming a three-dimensional network. In addition, there are short F⋯F interactions present.
CCDC reference: 1574261
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The crystal structure of the triterpene lactone ochraceolide A (3-oxolup-20 (29)-en-30,21α-olide) isolated from Elaeodendron trichotomum (Turcz.) Lundell is reported.
CCDC reference: 1573017
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The title complex contains a central octahedrally coordinated MnIII cation with to two bidentate Schiff base ligands occupying the equatorial positions and two dimethyl sulfoxide ligands occupying the axial positions. In addition, disordered perchlorate anions and solvent molecules with a site-occupancy factor corresponding to that of the major fraction of the anions.
CCDC reference: 1570012
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The 1:1, 2-methylpyridium and 4-methylpyridinium salts of the chiral 4-methylbenzoyloxy-substituted succinic acid form, respectively one- and two-dimensional hydrogen-bonded crystal structures,
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The molecule of the neutral title compound and the cation in the title salt both exhibit a similar kind of disorder, even though their overall conformations are different. There are no direction-specific interactions between the molecules of the neutral compound, but the ions in the salt are linked into hydrogen-bonded sheets.
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Deoxyuridine substituted by dibenzofuranyl at the carbon atom in base position C5 was synthesized and structurally characterized. The coupling was achieved by a Suzuki–Miyaura reaction utilizing the PTABS ligand and palladium(II) acetate.
CCDC reference: 1574284
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Unusual formation of (E)-11-(aminomethylene)-8,9,10,11-tetrahydro-pyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one was found at formylation of 8,9,10,11-tetrahydropyrido[2′,3′:4,5]pyrimido[1,2-a]-azepin-5(7H)-one, which was explained by re-amination of firstly formed intermediate.
CCDC reference: 1530092
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The ZnII atom is each of the title compounds is coordinated by two dithiocarbamate ligands and a pyridyl-N atom. The resultant NS4 donor set approximates a square-pyramid and trigonal-bipyramid, for the solvated and unsolvated structures, respectively. In the solvate, amide-N—H⋯O(dimethylformamide) hydrogen-bonds define a three-molecule aggregate while in the unsolvated structure, amide⋯amide hydrogen-bonding leads to a supramolecular chain.
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The title structure, 4-aminobenzoic acid 4-methylpyridine/4-methylpyridinium 4-aminobenzoate 0.58/0.42, has been redetermined from the data published by Kumar et al. (2015). Acta Cryst. E71, o125-o126. The motivation for this redetermination follows from negligence of important features of the difference electron-density maps as well as from wrongly applied constraints, which significantly affect the structural model. The corrections affect mainly the positions of the H atoms involved in the hydrogen bonds (centered on the primary amine group for which the H atom turned out to be disordered over two positions about the centre of an N⋯H⋯O hydrogen bond) and the methyl group, which is disordered and has now been remodelled.
CCDC reference: 1574686
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In the cation of the title molecular salt, one of the non-H substituents on the piperidine ring occupies an equatorial site and the other an axial site. The ions are linked into sheets by a combination of one N—H⋯O and two C—H⋯O hydrogen bonds.
CCDC reference: 1574718
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The crystal structure of the centrosymmetric title compound features short N—H⋯π interactions.
CCDC reference: 1575394
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The crystal structure of Na(H2AsO4) is isotypic with that of Na(H2PO4). The two structures are compared with the aid of the COMPSTRU program.
CCDC reference: 1575494
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The molecular and crystal structures of a monoclinic polymorph of 1,2-bis[(1-methyl-1H-tetrazol-5-yl)sulfanyl]ethane (BMTTE) are described.
CCDC reference: 1575392
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The title compound crystallizes as a methanol disolvate and exhibits short hydrogen bonds and a disordered perfluoroalkyl chain.
CCDC reference: 1575370
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In the title benzoylthiourea derivative (MPiCB), the piperidine ring has a chair conformation and its mean plane is inclined to the 4-methoxybenzene ring by 63.0 (3)°.
CCDC reference: 1575129
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The copper(II) complex of the non-symmetric, bidentate ligand 2-{[6-(dimethylamino)pyrimidin-4-yl]sulfanyl}pyrimidine-4,6-diamine exhibits distorted square pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal–chelate ring is in a boat-conformation, and short intermolecular S⋯S interactions are observed.
CCDC reference: 1575371
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The molecular structure of {[1′-(diphenylphosphino)ferrocenyl]methyl}dimethylammonium chloride monohydrate is presented. Individual ions and the solvating water molecule assemble into dimeric units located around crystallographic inversion centers via N—H⋯Cl and O—H⋯Cl hydrogen bonds.
CCDC reference: 1575391
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The AgI atom in the title compound is two-coordinate, being bound to two pyridine N atoms from two N-(pyridin-3-ylmethyl)pyridin-3-amine ligands in a slightly distorted linear fashion. Each AgI ion bridges the dipyridyl-type ligands to form polymeric zigzag chains. The chains are connected via Ag⋯Ag and π–π interactions, forming a corrugated layer parallel to (-101). Acetonitrile solvent molecules and PF6− anions are intercalated between these layers. Several intermolecular N/C—H⋯F hydrogen bonds lead to formation of a three-dimensional supramolecular network.
CCDC reference: 1575393
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Crystal structures of hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hydroxypyridine and 4-hyroxypyridine have been determined at 120 K. In each crystal structure, the acid and base molecules are linked by short O—H⋯O and N—H⋯O hydrogen bonds.
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Molecules of the complex fac-[ReCl(4-pyOH)2(CO)3] (4-pyOH is 4-hydroxypyridine) and 4-pyridone are associated in ladder chains by hydrogen and coordination bonds.
CCDC reference: 1575682
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In the title indole derivatives, the sulfonyl-bound phenyl rings are almost orthogonal to the indole ring system, subtending dihedral angles of 88.33 (10) and 87.58 (16)°, respectively. The molecules of both (I) and (II) feature intramolecular C—H⋯O hydrogen bonds that generate S(6) ring motifs with the sulfone O atom. In the crystals, molecules of (I) are linked by C—H—O hydrogen bonds, forming (18) ring motifs while molecules of (II) are linked by C—H—O and C—H—S hydrogen bonds, forming (12) ring motifs.
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A new polymorph of di(thiophen-3-yl) ketone differing from the previous structure by the molecular assembly is reported and comparatively discussed.
CCDC reference: 1575296
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It is shown that tridentate imine ligands can control the nuclearity of copper(II) complexes based on the donor atoms present in the ligand. While the N,N′,N′′-donating imine ligand led to a mononuclear compound, the N,N′,O-donating imine ligand produced a binuclear metal complex.
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The structure of acetonitrileaqua[1,2-bis(pyridin-2-ylmethyl)ethane-1,2-diamine]zinc(II) perchlorate contains a six-coordinate cation consisting of the tetradentate bispicen ligand, coordinated water, and coordinated acetonitrile with the latter two ligands adopting a cis configuration.
CCDC reference: 1576091
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The natural diterpene known as pulcherrin J was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The molecule is composed of a central core of three trans-fused cyclohexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and ahydroxyl substituent attached to the C-8 and C-9 positions of the steroid ring system, respectively. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).
CCDC reference: 1565682
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The dominant resonance form of the title compound was identified from bond lengths and may correlate with a short intramolecular O⋯O contact.
CCDC reference: 1543053
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KIn(HAsO4)2 adopts the KSc(HAsO4)2 structure type (space group C2/c), while RbIn(HAsO4)2 and CsIn(HAsO4)2 crystallize in the space group R-3c and are the first arsenate representatives of the RbFe(HPO4)2 structure type. All three compounds have tetrahedral–octahedral framework topologies. The M+ cations, located in voids of the respective framework, are slightly disordered in RbIn(HAsO4)2. In KIn(HAsO4)2, there is a second K-atom position with a very low occupancy, which may suggest that the K atom can easily move in the channels extending along [101].
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The reaction of AgI with the tridentate ligand bis(pyridin-3-ylmethyl)sulfane afforded a one-dimensional double-stranded chain polymeric structure with the charge balanced by a nitrate anion that is disordered over two sites. The AgI cation adopts a highly distorted trigonal–planar geometry coordinated by two pyridine N atoms and one S atom from three individual ligands. Each ligand bridges the AgI atoms to form a zigzag chain. Two adjacent chains are connected by an Ag—S bond, resulting in the formation of a twisted-ribbon type double-stranded chain. These chains are linked by π–π interactions, generating a three-dimensional supramolecular network.
CCDC reference: 1576726
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In the crystal structure of the title compound, C23H19N5O3·0.58C2H6OS·0.42C2H3N, prepared by the azo coupling of the 4-nitrophenyldiazonium salt with 3a-(p-tolyl)-2,3,3a,4-tetrahydro-1H-benzo[d]pyrrolo[1,2-a]imidazol-1-one, the azo molecules are linked by N—H⋯O hydrogen bonds into chains along the a-axis direction, and by the π–π interaction into [101] chains.
CCDC reference: 843227
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The structure of the substituted 2-aminopyrimidine salt of isophthalic acid comprises an almost planar unit in which the two pyrimidinium cations are cyclically hydrogen-bonded to the succinate dianion and further extended through hydrogen bonds into a one-dimensional supramolecular structure.
CCDC reference: 1559277