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May 2019 issue
research communications
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The synthesis and crystal structure of an unexpected CH3CF2C(O)SMn(CO)5 compound are described.
CCDC reference: 1906042
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The complex cation of the title compound has a six-coordinate tetragonal–bipyramidal structure with four N atoms of the azamacrocyclic ligand in the equatorial plane and two O atom of the water molecules in the axial positions. In the crystal, the carboxylic groups of the non-coordinated dianion of pamoic acid accept N—H⋯O and O—H⋯O hydrogen bonds, forming sheets of ions lying parallel to the (11) plane.
CCDC reference: 1904400
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The title compound represents a chiral β-proline dipeptide. Corresponding stereogenic centres of constituting pyrrolidine units have opposite absolute configurations. The central amide fragment is planar within 0.1 Å and adopts a Z configuration along the N—CO bond.
CCDC reference: 1905705
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Each Sc3+ ion in the title salt, [Sc2(NO3)2(OH)2(H2O)6]Cl2, is coordinated by a nitrate anion, two hydroxide ions and three water molecules to generate a distorted pentagonal–bipyramidal ScO7 coordination polyhedron. The complete {[(NO3)(μ-OH)Sc(H2O)3]2}2+ ion is generated by crystallographic inversion symmetry. The nitrate anion binds in a bidentate fashion whereas the hydroxide ions are bridged between two Sc centers.
CCDC reference: 1904826
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The crystal structure of a modified anti-Alzheimer's drug features O—H⋯O and N—H⋯O hydrogen bonds.
CCDC reference: 1905840
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The molecular and crystal structure of a novel copper(II) complex bearing a new tetradentate 1-methyl-imidazole-containing imidazolidine ligand is described.
CCDC reference: 1905520
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Sublimation in vacuo slightly above room temperature gave crystals of the P-chloro-functionalized saturated six-membered N-heterocyclic title compound 1,3-di-tert-butyl-2-chloro-1,3,2-diazaphosphorinane. In the crystal, no interactions stronger than van der Waals forces are found between the molecules that neither suffer from chair conformation disorder nor from rotational disorder of the tert-butyl groups. Characteristic structural features are the partial flattening of the `cyclohexane-chair' conformation at the heteroatom side of the six-membered ring and the length of the weakened P—Cl bond [2.2869 (6) Å].
CCDC reference: 1906304
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The preparation and crystal structure of the layered inorganic–organic hybrid material are presented. The crystal structure determination of Na10(C4H9SO3)8[Pd2Cl6]·4H2O is the first of a metal n-butanesulfonate and confirms a unique lamellar amphiphilic bilayered structure with the hexachloridodipalladate(II) ions unexpectedly placed within the `organic' hydrophobic layer region but primarily bonded to the neighbouring `inorganic' hydrophilic layers via hydrogen bonding and `local' ionic interactions.
CCDC reference: 1906335
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In the title compound, the pyrrolidine ring makes a dihedral angle of 14.83 (12)° with the 3,4-dimethoxyphenyl ring, which are attached to each other by an extended N—CH2—CH2—Car bridge.
CCDC reference: 1905872
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The title compound comprises a neutral molecule, its zwitterionic tautomer whereby the N-bound proton of the central ring is now resident on the pendant ring, and a water molecule of crystallization. Conventional hydrogen bonding leads to supramolecular layers in the crystal.
CCDC reference: 1906841
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The character of the methylhydrazine carbothioamide moiety in the title compound is a thiosemicarbazone Schiff base was confirmed by its bond lengths and bond angles. In the crystal, molecules of the title compound are mediated into sheets parallel to the ab plane by N—H⋯S hydrogen bonds and C—H⋯π interactions.
CCDC reference: 1485713
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The structures of two crystalline phases of 1,4-dithiane-1,1,4,4-tetraoxide have been determined and found to have similar local C—H⋯O hydrogen-bonding arrangements in spite of differences in the molecular packing.
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A structural trans effect study and the packing arrangement of a fac-tricarbonyl ReI `2 + 1' mixed-ligand complex are reported.
CCDC reference: 1906503
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In the title homotripeptide of L-aspartic acid β-methyl ester [Asp(OMe)], all peptide bonds adopt an s-trans conformation with respect to the N—H and C=O groups. In the crystal, N—H⋯O hydrogen bonds result in an infinite parallel β-sheet structure.
CCDC reference: 1907978
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The title compound forms a head-to-head centrosymmetric dimer, involving a pair of intermolecular N—H⋯O hydrogen bonds. It also forms two intramolecular bonds between its amine and amide and the ester carbonyl groups.
CCDC reference: 1904525
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In the title compound, the heterocyclic portion of the dihydrobenzothiazine unit adopts a flattened-boat conformation, while the oxazolidine ring adopts an envelope conformation. The 2-carbon link to the oxazole ring is perpendicular to the best plane through the dihydrobenzothiazine unit. In the crystal, the molecules form stacks extending along the normal to (104) through π-stacking interactions between the two carbonyl groups and inversion-related oxazole rings. Aromatic rings from neighbouring stacks intercalate to form an overall layer structure.
CCDC reference: 1906476
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In the title compound, the configuration about the N=N bond is E, and the central benzene ring is inclined to the pyridine ring by 31. 43 (8)° and to the 4-methoxyphenyl ring by 4.73 (8)°. In the crystal, molecules are linked by pairs of O—H⋯N hydrogen bonds, forming inversion dimers with an (12) ring motif.
CCDC reference: 959013
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The title complex was synthesized sonochemically. The ligand was formed in situ by hydroamination of fumaric acid. In the crystal, extensive hydrogen bonding, with the dimethylammonium cation and the water molecule linking the complex anions, results in the formation of a supramolecular framework.
CCDC reference: 1892216
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In the title compound, the SO2 molecule is η1-O-coordinated to the Na+ cation. The Na+ cation has a coordination number of eight in a distorted twofold capped trigonal prism and makes contacts to three individual boron cluster anions resulting in an overall three-dimensional network.
CCDC reference: 1908217
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The title adamantane-oxadiazole hybrid compounds are built up from an adamantane unit and a halogenophenyl ring, [X = F (I), Cl (II)], in position 5 on the central 1,3,4-oxadiazole unit.
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The crystal structure of a trinuclear NiII complex with a Schiff base ligand formed in situ from cysteamine (2-aminoethanethiol) and o-vanillin is reported as well results of its antibacterial activity screening.
CCDC reference: 1865532
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Different coordination modes of the same Schiff base ligand enable formation of the dimeric NiII complex. The phenolato-bridged metal centres are further apart in the Ni dimer compared to the isomorphous Cu compound.
CCDC reference: 1908788
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Two independent molecules comprise the asymmetric unit of the chloro compound, each disposed about a centre of inversion. Each molecule approximates mirror symmetry. By contrast, the bromo compound is significantly twisted [dihedral angle between the benzene rings = 59.29 (11)° cf. 0° for the chloro-containing molecules].
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The essentially planar chalcone unit adopts an s-cis configuration with respect to the carbonyl group within the ethylenic bridge. In the crystal, weak C—H⋯π interactions connect the molecules into zigzag chains along the a-axis direction.
CCDC reference: 1899823
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In the crystal structure of the title compound, C—H⋯O and C—H⋯N hydrogen bonds as well as C—H⋯π(ring) interactions link individual molecules into a three-dimensional network.
CCDC reference: 1909062
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A new symmetrical thiocarbonohydrazone derivative with two similar benzoylthioureido functional groups has been prepared and characterized.
CCDC reference: 1909438
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The title compound, C15H15NO4·C3H7NO·H2O, crystallizes with one molecule of water and one molecule of dimethylformamide (DMF) as solvate molecules. The molecule is non-planar, with a Caryl—CH2—NH—Caryl torsion angle of −66.3 (3)°.
CCDC reference: 1909944
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In the crystal, the molecules are linked by a pair of N—H⋯O hydrogen bonds, forming inversion dimers with an (8) ring motif. The dimers are linked by C—H⋯O hydrogen bonds, forming layers parallel to the bc plane and by weak π–π interactions, forming layers parallel to the ab plane.
CCDC reference: 1896404
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The title compounds, N′,N′′′-((1E,1′E)-{[methylenebis(oxy)]bis(6-bromo-3,1-phenylene)}bis(methaneylylidene))bis(isonicotinohydrazide) dihydrate, (I), and N′,N′′′-((1E,1′E)-{[butane-1,4-diylbis(oxy)]bis(2,1-phenylene)}bis(methaneylylidene))bis(isonicotinohydrazide), (II), both crystallized with half a molecule in the asymmetric unit. The whole molecule of (I) is generated by twofold rotation symmetry, with the twofold rotation axis bisecting the C atom of the –O—CH2—O– bridge. The whole molecule of (II) is generated by inversion symmetry, with the central CH2—CH2 bond of the –O—(CH2)4—O– bridge being located about a center of inversion.
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In the crystal of the title salt, cations and anions are linked by N–H⋯Br hydrogen bonds forming inversion-related dimers. The dimers are connected by weak C–H⋯Br hydrogen bonds into chains.
CCDC reference: 1909594
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The CuII atom in the title compound has a distorted trigonal–bipyramidal coordination environment defined by four N atoms from two bidentate 1,10-phenanthroline ligands and one oxygen atom from one-half of the monodentate N,N′-(1,4-phenylenedicarbonyl)diglycinate ligand. The dinuclear complex cations and the nitrate counter-anions as well as the solvate molecules are linked by an intricate network of hydrogen bonds.
CCDC reference: 1910262
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Bromination of bis(pyridin-2-yl) diselenide in methylene chloride was carried out and the mechanism is proposed. The molecular and crystal structures of 1H-pyridine-2-selenenyl dibromide and its cycloadduct with cyclopentene were studied by X-ray diffraction.
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The synthesis of complex compounds based on vanadium oxalates has grown considerably during the last decades, because of there biological and catalytic applications. This paper describes the synthesis and characterization of a new dioxovanadate(V) complex, (C5H8N3)3[VO2(C2O4)2]·2.5H2O.
CCDC reference: 1910509
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The title chalcone derivative adopts an s-cis conformation with respect to the enone fragment and is non-planar with a dihedral angle of 48.63 (14)° between the anthracene ring system and the nitrobenzene ring. In the crystal, molecules are linked into inversion dimers with an (10) graph-set motif via pairs of intermolecular C—H⋯O hydrogen bonds.
CCDC reference: 1905274
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Two polymorphs of the title compound are reported. The first crystallizes in the non-centrosymmetric space group P21 with four molecules, related by pseudosymmetry, in the asymmetric unit. The second crystallizes in the centrosymmetric space group P21/c with only two molecules in the asymmetric unit.
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The structures of two azide containing imidazole derivatives are reported. The first, C8H12N6O2S, contains one azide group with an Nα—Nβ distance of 1.229 (2) Å and an Nβ—Nγ distance of 1.128 (2) Å. The second, C8H11N9O2S, contains two azide groups with an average Nα—Nβ distance of 1.249 (2) Å and an average Nβ—Nγ distance of 1.132 (2) Å. Each compound contains a bulky protecting group.
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The crystal structure of a lanthanide borosilicate, Nd3BSi2O10, has been determined from laboratory X-ray powder diffraction data. It is composed of [SiO4]4− and [BSiO6]5− anionic layers linked by Nd3+ cations between them.
CCDC reference: 1909612
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The title compound is the first bromo analog in a study of cyano–halo (C≡N⋯X) non-bonded contacts in crystals of halogenated dicyanobenzenes. Each Br atom accepts one C≡N⋯Br non-bonded contact, and each N atom is bisected by two, forming a nearly planar sheet structure.
CCDC reference: 1911575
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The title compound, is a Schiff base derivative of a thiosemicarbazide with a flavanone. In the crystal, molecules are linked by two pairs of N—H⋯S hydrogen bonds, forming inversion dimers enclosing (8) ring motifs, which are linked to form ribbons propagating along the b-axis direction.
CCDC reference: 1893434