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Journal logoSTRUCTURAL
CHEMISTRY
ISSN: 2053-2296

January 2016 issue

Highlighted illustration

Cover illustration: Two salts of thymidine 3':5'-cyclic phosphate (cdTMP), namely Na(cdTMP)·7H2O, (I), with Z' = 1, and Na(cdTMP)·3.7H2O, (II), with Z' = 8, are compared in terms of cyclic nucleotide conformation, inter-nucleotide interactions and nucleotide-sodium interactions. See Slepokura [Acta Cryst. (2016), C72, 35-47].

research papers


Acta Cryst. (2016). C72, 1-5
doi: 10.1107/S2053229615022378
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The structures of a six- and a seven-membered tellurium- and nitro­gen-containing (Te—N) heterocycle represent the first structurally characterized members of their respective classes. When compared to their sulfur analogs, they exhibit slightly greater deviations from planarity to accommodate the larger chalcogenide atom. Inter­molecular N—H⋯O hydrogen bonding forms centrosymmetric R_{2}^{2}(8) dimers in the six-membered hetereocyclic compound and chains in the seven-membered hetereocyclic compound, while inter­molecular Te⋯O contacts exist in the former.

Acta Cryst. (2016). C72, 6-13
doi: 10.1107/S2053229615022779
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Changes in the heating rate and reaction temperature leads to the formation of four supra­molecular isomers of di­chlorido­bis­(1,10-phenanthroline)cobalt(II) from di­methyl­formamide. The structures and isomerization behaviours of the four isomers are discussed.

Acta Cryst. (2016). C72, 14-20
doi: 10.1107/S2053229615022305
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Two building blocks having a major influence on the stereochemical orchestration of the drug mol­ecule eribulin mesylate were prepared and their two-dimensional nuclear magnetic resonance (2D-NMR) spectra generated. These data were corroborated by the single-crystal X-ray diffraction data generated for these mol­ecules.

Acta Cryst. (2016). C72, 21-27
doi: 10.1107/S2053229615021361
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A two-dimensional cyanide-bridged bimetallic coordination polymer [CuIICoIII(CN)6(Hpip)(H2O)]n (Hpip is piperazinium) exhibits a two-dimensional (4,4) grid-like structure, in which cationic [CuII(Hpip)(H2O)]3+ and anionic [CoIII(CN)6]3− units are linked through bridging cyanide ligands. The grid is further extended into a three-dimensional supra­molecular network through hydrogen-bonding inter­actions. A magnetic investigation shows anti­ferromagnetic coupling in the compound.

Acta Cryst. (2016). C72, 28-34
doi: 10.1107/S2053229615023165
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In [Ge(taci)2]2Cl8·12H2O (taci is 1,3,5-tri­amino-1,3,5-tride­oxy-cis-inositol), the GeIV centre is exclusively bonded to the O-atom donors of two taci moieties. The taci ligand adopts a zwitterionic form with deprotonated hy­droxy groups and protonated amino groups. Extended hydrogen bonding constitutes a complex three-dimensional network.

Acta Cryst. (2016). C72, 35-47
doi: 10.1107/S2053229615022536
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Two salts of thymidine 3′:5′-cyclic phosphate (cdTMP), namely Na(cdTMP)·7H2O, (I), with Z′ = 1, and Na(cdTMP)·3.7H2O, (II), with Z′ = 8, are compared in terms of cyclic nucleotide conformation, inter-nucleotide interactions and nucleotide–sodium interactions.

Acta Cryst. (2016). C72, 48-51
doi: 10.1107/S2053229615023621
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The dangerous new drug α-PVP crystallizes as the chloride salt with slightly less than a full solvent water mol­ecule, forming hydrogen bonds between each of the water H atoms and the chloride ion, which is itself hydrogen bonded to the quaternary N atom of the drug cation. A comparison with the structure of a number of other bath salts shows that, even though the bond between the phenyl group and the ketone group has free rotation, the conformation is essentially always the same.

Acta Cryst. (2016). C72, 52-56
doi: 10.1107/S2053229615023876
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Two related fused tetra­cyclic benzo[b]pyrimido[5,4-f]azepine derivatives exhibit very different conformations for the azepine ring and very different patterns of supra­molecular assembly.

Acta Cryst. (2016). C72, 57-62
doi: 10.1107/S2053229615023578
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meso-(E,E)-1,1′-[1,2-Bis(4-chloro­phen­yl)ethane-1,2-di­yl]bis­(phenyl­diazene) was formed in high yield in the reaction between 4-chloro­benzaldehyde and 1-phenyl­pyrazolidine-3,5-dione, and crystallized from ethanol to give triclinic and monoclinic polymorphs, where the monoclinic polymorph exhibits configurational disorder. The only significant inter­molecular contacts are of the C—Cl⋯π(arene) type in the triclinic polymorph and of the C—H⋯N and C—H⋯π(arene) types in the monoclinic polymorph.

Acta Cryst. (2016). C72, 63-67
doi: 10.1107/S205322961502330X
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A three-dimensional Cu+-containing coordination polymer, formed from the in situ reduction of CuCl2 in the presence of 3,5-di­amino­benzoic acid and KOH, contains ten distinct CuI atoms, two of which lie on crystallographic inversion centres. Each CuI atom is associated with two adjacent metal atoms and if all these are regarded as `cuprophilic' inter­actions, then infinite [\overline{1}01] zigzag chains of CuI atoms occur in the crystal.

Acta Cryst. (2016). C72, 68-74
doi: 10.1107/S2053229615023773
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Cu2(tpena)Br3 and Zn2(tpena)X3 [X = Br or Cl and tpena = N,N,N′-tris­(pyridin-2-ylmeth­yl)ethyl­enedi­amine-N′-acetate] show distinctly different mol­ecular structures despite being indistinguishable using routine spectroscopic techniques. The ligand is unexpectedly dinucleating in the case of the copper complex, while it bridges to a [ZnX3] unit in the zinc complexes.

Acta Cryst. (2016). C72, 75-79
doi: 10.1107/S2053229615024201
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The structure analyses of three benzoyl­hydrazine–di­thio­carbazoate derivatives support the hypothesis that planarity of their mol­ecules plays an important role in their tuberculostatic activity.

Acta Cryst. (2016). C72, 80-83
doi: 10.1107/S2053229615024122
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A new V4+ layer structure, V2O2F4(H2O)2·H2O, built up of VOF4(H2O) corner- and edge-sharing octa­hedral building units, with structural relationships to previously synthesized vanadium oxyfluoride compounds, has been synthesized via solvothermal methods.

Acta Cryst. (2016). C72, 84-93
doi: 10.1107/S2053229615024080
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6-Chloro­isocytosine has been cocrystallized with two coformers in an approach intended to obtain the donor–donor–acceptor/acceptor–acceptor–donor synthon, as well as to determine the tautomerism.

Special and virtual issues

Acta Crystallographica Section C is planning special issues on

NMR Crystallography

Scorpionates: a golden anniversary

Full details are available on the special issues page.

The latest virtual issue features Coordination polymers, with an introduction by Len Barbour.

What are the 'most read' articles from the recent special issues?

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