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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

October 2015 issue

Highlighted illustration

Cover illustration: The tetrapeptide Boc-(S)-ABOC-(S)-Ala-(S)-ABOC-(S)-Phe-OBn contains two non-proteinogenic amino acid residues [(S)-ABOC], two amino acid residues [(S)-Ala and (S)-Phe], and the protecting groups Boc and OBn. It folds into a right-handed mixed 11/9 helix stabilized by intramolecular i,i + 3 and i,i-1 C=O...H-N hydrogen bonds. The oligomers are linked into chains by N-H...O=C hydrogen bonds with the chloroform solvent molecules intercalated between the folded chains via C-H...O=C interactions. See: Wenger, Moulat, Legrand, Amblard, Calmès & Didierjean [Acta Cryst. (2015). E71, 1193-1195].

research communications


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The title compounds consist of a 1,7,7-tri­methylbi­cyclo­[2.2.1]heptane (bornane or camphane) skeleton which is decorated with acetamide for (±)-(1) and chloro­acetamide for (±)-(2), functionalities. In the crystals of both compounds, mol­ecules are linked via N—H⋯O hydrogen bonds, reinforced by C—H⋯O contacts, forming chains propagating along the a axis.

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A second polymorph (monoclinic with Z′ = 1) of the title compound is reported in which the conformation resembles one of the independent mol­ecules of the original triclinic polymorph (Z′ = 2).

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The isostructural 1-bromo and 1-iodo derivatives of 3,5-bis­(1,3-oxazolin-2-yl)benzene show supra­molecular features of (non-classical) hydrogen bonding, parallel-displaced π–π inter­actions, and close N⋯I contacts. The former was found to crystallize as a sub-hydrate.

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The crystal structures of the two title compounds display chair conformations of the piperidine rings in their mol­ecules. In compound (I), the biphenyl system has a twisted conformation with a dihedral angle of 26.57 (6)° while in compound (II) the two phenyl rings are exactly coplanar.

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The title Schiff base, 2-methyl­sulfanyl-N-[(1H-pyrrol-2-yl)methyl­idene]aniline, crystallizes in the presence of a methanol mol­ecule and features three distinct hydrogen bonds to each heteroatom in the mol­ecule. The crystal lattice exhibits an array of methanol mol­ecules sandwiched between the title compound exhibiting weak supra­molecular inter­actions.

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In the title compound, the two indole ring systems are approximately perpendicular to one another, with a dihedral angle between their planes of 84.0 (5)°.

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The centrosymmetric mol­ecule features a linearly coordinated AuI atom within an S(di­thio­carbamate) and P(phosphane) donor set.

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The crystal structures of the two title compounds each display the chair conformation of their piperidine rings. In 4,4′-bis­[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]-1,1′-biphenyl, the biphenyl rings are coplanar because the mol­ecules sit on crystallographic centres of inversion. In 4,4′-bis­{3-[(S)-2-methyl­pyrrolidin-1-yl]prop-1-yn-1-yl}-1,1′-biphenyl, the biphenyl ring system has a twisted conformation with a dihedral angle of 28.76 (11)°.

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In the crystal of the title compound, mol­ecules are linked via O—H⋯O and C—H⋯O hydrogen bonds, forming undulating sheets parallel to (10\overline{2}). The sheets are linked via C—H⋯π and offset face-to-face π-inter­actions, between inversion-related mol­ecules [inter-centroid distance = 3.7843 (16) Å], forming a three-dimensional structure.

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The redetermination of the structure of the title compound with the original measurement data revealed a centrosymmetric model in space group Pmcn, in contrast to the previous model in space group P21cn.

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The five-membered 1,2,4-di­thia­zole rings in the cations of (I) and (II) are almost planar, but in each case the overall cation is twisted with dihedral angles between the planes of the heterocycle and the pendant aryl ring of 9.05 (12) and 15.60 (12)° in (I) and (II), respectively. In both compounds, the bond lengths in the H2N—C—N—C—N backbones imply considerable delocalization of π-electron density.

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The mononuclear complex [Fe(acac)2(OTf)(THF)] (acac = acetyl­acetonate; OTf = tri­fluoro­methane­sulfonate) consists of a mononuclear six-coordinate Fe3+ center in a slightly distorted octa­hedral environment and is only the second crystal structure reported of a mononuclear bis­(acetyl­acetonato)iron(III) complex.

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The present paper reports crystallographic studies on three related compounds that were of inter­est as precursors for synthetic and mechanistic work in organosulfur chemistry, as well as to model nitro­gen-protecting groups.

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The two RuII cations, each with the characteristic piano-stool coordination geometry, are bridged by three thiol­ate ligands. The resulting dinuclear complex cation exhibits point group symmetry 1.

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The two compounds are isotypic and the two-dimensional polymeric structure is based on centrosymmetric dinuclear bridged complex units. Within the layers, which lie parallel to (100), the coordinating water mol­ecule forms an O—H⋯O hydrogen bond to the single bridging carboxyl­ate O atom.

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In the title compound, the dioxolane and cyclo­hexane rings adopt twist and chair conformations, respectively. In the crystal, intra- and inter­molecular O—H⋯O hydrogen bonds are observed.

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In the title complex, the CoII cation has a distorted square-pyramidal coordination environment, being coordinated by four N atoms of four imidazole groups in the basal plane and by a Cl atom in the apical position. In the crystal, the [CoCl(C3H4N2)4]+ cations and chloride Cl anions are linked via N—H⋯Cl hydrogen bonds, forming layers parallel to (010).

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Cyclo­metalated Ru complexes play a major role in catalytic transformation. The Ru cation is coordinated by a pyrimidyl-3H-indole ligand, as well as a para-cymene ligand and one aceto­nitrile mol­ecule.

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In the title compound, the α,β-hybrid peptide contains two non-proteinogenic amino acid residues [(S)-ABOC], two amino acid residues [(S)-Ala and (S)-Phe], and protecting groups of Boc and OBn. The tetra­mer folds into a right-handed mixed 11/9 helix stabilized by intra­molecular i,i + 3 and i,i-1 C=O⋯H—N hydrogen bonds. The oligomers are linked into chains by N—H⋯O=C hydrogen bonds with the chloro­form solvent mol­ecules inter­calated between the folded chains via C—H⋯O=C inter­actions.

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In the crystal of the title mol­ecular salt, the 3-methyl­pyridinium cation and the picrate anion are linked via bifurcated N—H⋯(O,O) hydrogen bonds, forming an R_{1}^{2}(6) ring motif. These units are linked via C—H⋯O hydrogen bonds, forming a three-dimensional framework·The compound exhibits anti­convulsant activity.

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In the title polymer, zwitterionic proline and water mol­ecules inter­act with the bromide counter-anions through inter­molecular N—H⋯Br and O—H⋯Br hydrogen-bonding inter­actions, providing a novel supra­molecular structure.

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Using a predesigned Schiff base tripodal ligand, a cubane-type tetra­nuclear copper(II) cluster has been synthesized and its structure redetermined at 200 K.

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The conformation of the piperidine ring is modified by the hybridization state of the C atom in the α-position to the piperidinic N atom.

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The title compound consists of a substituted 2,2-di­methyl­tetra­hydro­furo[2,3-d][1,3]dioxolane skeleton. The furan­ose ring adopts a conformation close to C3-exo. Both dioxolane rings adopt envelope conformations with an O atom as the flap in each case. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction.

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In the title complex, the two symmetry-related RuII atoms are bridged by two 4-meth­oxy-α-toluene­thiol­ate [(4-meth­oxy­phen­yl)methane­thiol­ate] units. One chloride ligand and the p-cymene ligand complete the typical piano-stool coordination environment of the RuII atom. In the crystal, the CH moiety of the chloro­form mol­ecule inter­acts with the chloride ligand of the dinuclear complex, while one Cl atom of the solvent inter­acts more weakly with the methyl group of the bridging 4-meth­oxy-α-toluene­thiol­ate unit. This assembly leads to the formation of supra­molecular chains extending parallel to [021].

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A binuclear bis­(carboxyl­ato)dirhenium(III) complex is reported. The compound is a representative of a small class of alkyl­carboxyl­ate complexes involving a quadruple metal–metal bonds

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The title aluminium complex was prepared by methane elimination from the reaction of 2-(di­ethyl­amino­meth­yl)indole and tri­methyl­aluminium. Each of the two crystallographically independent mol­ecules has a four-coordinate aluminium center that has pseudo-tetra­hedral geometry.

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Crystal structures of morpholinium hydrogen bromanilate have been determined at 130, 145 and 180 K. The asymmetric unit comprises one morpholinium cation and two halves of crystallographically independent bromanilate monoanions. The conformations of the two independent bromanilate anions are different from each other with respect to the O—H orientation. The two different anions are linked alternately into a chain though a short O—H⋯O hydrogen bond, in which the H atom is disordered over two positions.

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In the crystals of the title N-halo­methyl­ated quaternary ammonium salts, there are short I⋯I inter­actions of 3.564 (4), 3.506 (1) and 3.55781) Å for compounds (I), (II) and (III), respectively. In (I), mol­ecules are linked by C—H⋯I and C—H⋯π inter­actions, together with the I⋯I short contacts, forming ribbons along [100]. In (II), there are only C—H⋯I inter­actions, which together with the I⋯I short contacts, lead to the formation of helices along [010]. In (III), apart from the I⋯I short contacts, there are no other significant inter­molecular inter­actions present.

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The title twisted thio­semicarbazone mol­ecule has, respectively, anti- and syn-dispositions of the p-tolyl-N—H and imino-N—H groups with respect to the central thione-S atom allowing for the formation of an intra­molecular p-tolyl-N—H⋯N(imino) hydrogen bond. The presence of N—H⋯S hydrogen bonds lead to layers in the bc plane which are connected by methyl-C—H⋯π inter­actions.

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The title compound, 5-[4-(di­ethyl­amino)­phenyl­methyl­idene]-2,2-dimethyl-1,3-dioxane-4,6-dione, have been synthesized and its crystal structure determined. Due to the absence of hydrogen-bond donors in the structure, the crystal packing is controlled by van der Waals forces and weak C—H⋯O inter­actions, which associate the mol­ecules in dimers.

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The title compound, consisting of a terpyridine group linked to a N-oxylpyrroline-3-formate group by a phenyl­ethynylbiphenyl spacer, crystallized as a benzene two and a half solvate. Its structure is compared to that of the same mol­ecule that crystallized as a di­chloro­methane solvate and to a similar mol­ecule with a shorter spacer unit viz. ethynylphenyl.

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The title double salt containing two distinct, differently protonated hexa­molybdoplatinate(IV) polyanions. The polyanion pairs both form dimers of the same formula, viz. {[H10α-Pt2Mo12O48]}6− connected by seven inter­polyanion O—H⋯O hydrogen bonds.

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The transition metal orthophosphates SrM2Fe(PO4)3 (M = Co, Ni) crystallize in an α-CrPO4-type structure. The chains characterizing this structure are then built up from [Ni2O10] units alternating with [PO4] tetra­hedra and [FeO6] octa­hedra. The structure is nearly the same as that observed in MMnII2MnIII(PO4)3 (M = Pb, Sr, Ba).

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In the title complex, [Pt(C11H7BrN)(C5H7O2)], two crystallographically non-equivalent dimers stacked by π–π inter­actions are arranged anti­parallel to each other.

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In the title compound a distorted Ag4N4-heterocubane core is set up by AgI cations and N atoms of cyanate anions. The core is decorated by four tri­phenyl­phosphine ligands bonded to the AgI cations. Ag⋯Ag distances as short as 3.133 (9) Å suggest the presence of argentophilic (d10d10) inter­actions.

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In view of its potential for developing useful pharamaceutical formulations of furosemide, a widely-used loop diuretic, the crystal structure of the furosemide anion with m-chloro­benzoate has been investigated. In these co-crystals, the monoanions of furosemide and m-chloro­benzoate are balanced by two independent Na+ ions, both of which are hexa­coordinated by three monodentate water mol­ecules, two double-water bridge mol­ecules and one single-water bridge mol­ecules, thus yielding centrosymmetric Na2(OH2)8 units linked by single water bridges to form chains in the [\overline{1}10] direction.

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inorganic compounds


metal-organic compounds






organic compounds