issue contents

Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

January 2018 issue

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Cover illustration: In recent years, factor Xa inhibitors, a new type of anticoagulant drug, have received considerable attention. Rivaroxaban, illustrated here, is a representative drug of factor Xa inhibitors. It inhibits the formation of thrombin by inhibiting factor Xa activity, which in turn impedes the formation of fibrin and ultimately inhibits thrombus formation and enlargement. It crystallized with two independent molecules in the asymmetric unit, which have different conformations, with the N-methylformamide moieties having C-C-N-C torsion angles of -171.1 (7) and -106.8 (9)°. See: Shen, Tang & Hu [Acta Cryst. (2018). E74, 51-54].

research communications


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8-(4-Methyl­phen­yl)-2′-de­oxy­adenosine was synthesized using a Suzuki–Miyaura cross-coupling reaction of 8-bromo-D-2′-de­oxy­adenosine and 4-methyl­phenyl­boronic acid in the presence of Pd(OAc)2 and a salton-derived ligand as a highly catalytically active system. There are two independent mol­ecules plus one solvent water in the asymmetric unit and the packing in the crystal lattice is heavily influenced by hydrogen bonding

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A new Zn coordination polymer with bitopic rigid terephthalate and flexible 1,6-bis­(1,2,4-triazol-1-yl)hexane was synthesized and structurally characterized.

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The mol­ecular and crystal structures of two 3-benzyl-2-[(E)-2-(2-ar­yl)ethen­yl]-2,3-di­hydro­quinazolin-4-ones – products of three-component reactions between benzyl­amine, isatoic anhydride and furyl- or thienyl-acrolein in the presence of catalytic qu­antity of p-TsOH – were studied by X-ray diffraction.

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The crystal structures of the title salts consist of discrete anionic complexes, in which the MnII atom is either in a distorted tetra­hedral or a trigonal–bipyramidal coordination environment by terminal N-bonding thio­cyanate ligands. The complex anions are charge-balanced by two or three 4-(di­methyl­amino)­pyridinium cations.

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The disubstituted urea mol­ecule has a twisted conformation for each of the two mol­ecules comprising the asymmetric unit. Intra­molecular amine-N—H⋯N(imine) and hy­droxy-O—H⋯O(meth­oxy) hydrogen bonds are noted. In the mol­ecular packing, amide-N—H⋯O(amide), hydroxyl-O—H⋯N(imine) and phenyl­amine-N—H⋯O(meth­oxy) hydrogen bonding leads to layers in the ac plane.

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Two unprecedented two-dimensional and one-dimensional ZnII and CdII complexes based on a semi-flexible ligand have been structurally identified.

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The mol­ecular structure of the titanium(IV) half-sandwich title complex comprises one penta­methyl­cyclo­penta­dienyl ligand, one di­phenyl­amido ligand and one η4-bound ketimine ligand, leading to a three-legged piano-stool geometry.

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The crystal structure of a novel binuclear copper(II) complex with a dianionic Schiff base derived from 5-bromo­salicylic aldehyde and cyste­amine prepared by direct synthesis is reported.

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In the crystal, inter­molecular weak C—H⋯O hydrogen bonds link the mol­ecules into the supra­molecular chains propagating along the a axis.

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The CuII cation, located on a twofold rotation axis, is coordinated by two 4-sulfamoylbenzoate anions, two nicotinamide (NA) mol­ecules and one water mol­ecule in a slightly distorted square-pyramidal geometry.

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The asymmetric unit of the crystal of the title compound contains two rivaroxaban mol­ecules with different conformations.

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The whole mol­ecule of the title porphyrin, which crystallized as a nitro­benzene disolvate, is generated by inversion symmetry. In the crystal, the porphyrin mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains along [100]. The solvent mol­ecules are also linked by C—H⋯O hydrogen bonds, forming chains along [100]. Inter­digitation of the p-tolyl groups along the c axis creates rectangular channels in which the solvent mol­ecules are located.

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The title compound crystallized with two conformationally very similar independent mol­ecules (A and B) in the asymmetric unit. In the crystal, the individual mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming A–A and B–B inversion dimers, with R_{2}^{2}(10) rings.

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The crystal structure features two O—H⋯O hydrogen bonds, forming chains along the [010] direction.

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In the title compound, ethyl 2-cyano-2-(1,3-di­thian-2-yl­idene)acetate, the six-membered 1,3-di­thiane ring has a twist-boat conformation. In the crystal, the mol­ecule stack in layers up the a axis; there are no significant inter­molecular inter­actions present.

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The product of the reaction of CuCl2·2H2O with both one equivalent of acetonyl tri­phenyl­phospho­nium chloride and one equivalent of 2,3,5-tri­phenyl­tetra­zolium chloride is described. The dianion, [CuCl4]2−, adopts a distorted tetra­hedral geometry.

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The asymmetric unit contains two conformationally unequal zwitterion mol­ecules that differ in the intra­molecular hydrogen-bonding patterns. The 2C5 β-fructo­pyran­ose conformation also dominates in the compound's solution.

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The packing motifs in the title compounds both feature C—H⋯O inter­actions but they show distinctly different Hirshfeld surface fingerprints.

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In the crystal, tetra­meric supra­molecular aggregates linked by O—H⋯O hydrogen bonds occur; these further inter­act with neighboring aggregates through C—Cl⋯π inter­actions arising from the benzene rings, forming infinite two-dimensional sheets. Each C6Cl4 ring shifts in the direction perpendicular to the two-dimensional sheet, exhibiting a helical chain in which every C6Cl4 ring is utilized as both a donor and an acceptor of Cl⋯π contacts. Thus, these two-dimensional sheets pack in a helical fashion, constructing a three-dimensional network.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

Journal news

Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

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