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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

March 2018 issue

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Cover illustration: The azoninoindole dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexa­hydro­azonino[5,6-b]indole-2,3-di­carboxyl­ate might be considered as a candidate for the design of new Alzheimer drugs. It is the product of a ring-expansion reaction from a seven-membered fluorinated hexahydroazepine to a nine-membered azonine. See: Toze, Listratova, Voskressensky, Chernikova, Lobano, Bilyachenko & Dorovatovskii [Acta Cryst. (2018). E74, 298-301].

research communications


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The title compound comprises a central o-dianisidine unit and terminal benzyl groups. In the mol­ecule, the O atom are involved in intra­molecular hydrogen bonding. In the crystal, adjacent mol­ecules are linked by C—H⋯O inter­actions, forming a one-dimensional ladder along the a axis.

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In the title compound, the central OsII ion is ligated by a hexa­haptic η6 p-cymene ring, a Br ligand and two O atoms of a chelating tropolonate group. The p-cymene ligand presents more than one conformation, giving rise to a discrete disorder, which was modelled with two different orientations with occupancy values of 0.561 (15) and 0.439 (15).

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In the title complex, the Cr3+ ion is coordinated by the four O and two N atoms of the 1,3-pdta ligand, displaying a distorted octa­hedral geometry. The Ag+ cation is surrounded by six O atoms from neighboring 1,3-pdta groups and water mol­ecules.

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3,3′-[(3-Meth­oxy-4-hy­droxy­phen­yl)methanedi­yl]bis­(4-hy­droxy-2H-chromen-2-one), the 4-hy­droxy-3-meth­oxy­phenyl-substituted derivative of dicoumarol, was deprotonated by the addition of tri­ethyl­amine, yielding the respective ammonium salt which was crystallized from a methanol solution. The deprotonated dicoumarol derivative exhibits an intra­molecular negative charge-assisted hydrogen bond between the deprotonated and non-deprotonated alcohol functions of the coumarol substituents.


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The syntheses of a formazan and a verdazyl radical are reported along with their crystal structures, UV–Vis spectra, and the EPR spectrum of the radical. In addition, the isolation of a possible by-product was achieved.

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The nine-membered azonino­indole dimethyl 4-ethyl-11-fluoro-1,4,5,6,7,8-hexa­hydro­azonino[5,6-b]indole-2,3-di­carboxyl­ate, representing a candidate for the design of new Alzheimer drugs, has been studied by synchrotron X-ray diffraction.

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The coordination geometry in (n-Bu)2Sn[S2CN(CH2CH2OCH3)2]2, (I), is based on a skewed trapezoidal bipyramid, while that in (C6H5)3Sn[S2CN(CH3)CH2CH2OCH3], (II), is based on a tetra­hedron. In the crystal of (I), supra­molecular layers parallel to (10-1) are sustained by methyl­ene-C—H⋯O(meth­oxy) inter­actions, while in (II), centrosymmetric dimers are formed via pairwise weak phenyl-C—H⋯π(phen­yl) contacts.

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Anhydrous cobalt(II) chloride reacts with quinoline (C9H7N) in dimethyl sulfoxide (Me2SO) to form the novel complex salt [CoII(Me2SO)6][CoIICl3quinoline]2. The compound comprises an octa­hedral homoleptic Me2SO-solvated cobalt(II) cation and a tetra­hedral cobaltate(II) anion attached to three chloro ligands and one quinoline moiety.

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The packing motifs in the isomeric title compounds feature inversion dimers or chains, mediated by C—H⋯O inter­actions, one of which is unusually short (H⋯O = 2.18 Å).

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The title compound has enol–imine tautomeric form. E/Z isomerism and enol/keto tautomerism energy barriers have been calculated by relaxed potential energy surface scan calculations with DFT methods.

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The title aroyl hydrazone Schiff base salt, consists of one mol­ecular cation in the keto tautomeric form, adopting an E configuration with respect to the azomethine bond, and one nitrate anion.


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The aldoximes (E)-1-naphthaldehyde oxime (I) and E-phenanthrene-9-carbaldehyde oxime (II) were synthesized and characterized using NMR and XRD. The crystal structures of both (I) and (II) are similar with a single inter­molecular O—H⋯N hydrogen-bonding inter­action, giving rise to the formation of one-dimensional polymeric chains extending along the 21 (b) screw axes in each.

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In the title compound, the two carbazole groups are nearly coplanar, making a dihedral angle of 16.90 (5)°, and are bridged by vinyl. The crystal structure features π–π and C—H⋯π inter­actions and C—H⋯Br short contacts.

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Structural disorder is observed due to the fact that protonation, as well as oxidation, of the N atoms of 2,2′-bi­pyridine occurs either at either of the N atoms. The disorder extends to the remainder of the cation, with a refined occupancy rate of 0.717 (4) for the major moiety.

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Even though they contain isosteric and isoelectronic mol­ecules that both form C=O⋯Br contacts, the cyanide and isocyanide crystals are not isomorphous in any dimension.

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In the title compound, a naphthalene derivative, the cyclo­hexa-1,3-diene ring of the 1,2-di­hydro­naphthalene ring system adopts a half-chair conformation. The mean plane of the 1,2-di­hydro­napthalene ring system make dihedral angles of 86.23 (6) and 64.80 (7)° with two phenyl rings. In the crystal, the mol­ecules are linked by C—H⋯O, inter­actions and further stabilized by C—H⋯π and π–π inter­actions.

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The mol­ecular structure of (2E)-1,4-bis­(4-chloro­phen­yl)but-2-ene-1,4-dione (1) is composed of two p-chloro phenyl rings, each bonded on opposite ends to a near planar 1,4-trans enedione moiety [–C(= O)—CH=CH—(C=O)–]. (2E)-1,4-Bis(4-bromo­phen­yl)but-2-ene-1,4-dione (2) has a similar structure to (1), but with two p-bromo phenyl rings and a less planar enedione group. In the crystal, mol­ecules of (1) exhibit C—Cl⋯Cl type I inter­actions, whereas mol­ecules of (2) present C–Br⋯Br type II inter­actions.

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The crystal structures of two CuII complexes of 1-H-3,4,5-tri­methyl­pyrazole, cis-[{CuCl[3,4,5-(CH3)3(C3H2N2)]2}2(μ-Cl)2] and [Cu{3,4,5-(CH3)3(C3HN2)}4(H2O)](NO3)2, are presented and compared to the 3-methyl-1H-pyrazole and 3,5-di­methyl-1H-pyrozole analogues.

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Crystal structures of two benzo­thia­zinones belonging to a class of compounds implicated in anti­microbial, anti­tumour, and HIV-RT inhibitory activity are reported.

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In the crystal, N—H⋯N hydrogen bonds link the mol­ecules into the supra­molecular chains propagating along the c-axis direction.

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The title compound has a `banana' shape, with the dihedral angle formed by the outer rings being 8.30 (7)°. In the crystal, the three-dimensional architecture features nitro­benzene-C—H⋯O(carbon­yl), pyrrole-C—H⋯O(nitro), π(pyrrole)—π(nitro­benzene) and nitro-O⋯π(pyrrole) inter­actions.

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The mol­ecules of the title compound are almost planar, with an intra­molecular O—H⋯N hydrogen bond, and they are linked into a three-dimensional framework by a combination of one O—H⋯O hydrogen bond and two C—H⋯π(arene) hydrogen bonds.


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The title compound, a cassane-type diterpenoid, was isolated from a medicinally important plant, Caesalpinia pulcherrima (Fabaceae). In the mol­ecule, the three cyclo­hexane rings are trans-fused and adopt chair, chair and half chair conformations.

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In the structure of an aryl­tellurenium(II) salt containing a [4-tert-butyl-2,6-bis­(1-pentyl-1H-benzimidazol-2-yl)phen­yl]tellurium(II) cation and a [HgI3(dioxane)] anion, the cation and anion are linked by a C—H⋯I inter­action.

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Reaction of N-(4-chloro­benzene­sulfon­yl)glycinyl hydrazide with 4-nitro­benzaldehyde gives the N,N-di­methyl­formamide monosolvated N-acyl­hydrazone derivative, (E)-N-{2-[2-(4-nitro­benzyl­idene)- hydrazine-1-yl]-2-oxoeth­yl}-4-χhloro­benzene­sulfonamide. Rings of R_{2}^{2}(10) and R_{3}^{3}(11) graph-set motifs are formed in the crystal structure by N—H⋯O and C—H⋯O hydrogen bonds. The two-dimensional fingerprint (FP) plots for significant inter­molecular inter­actions indicate that the greatest contribution is from the O⋯H/H⋯O contacts (31.3%), corresponding to N⋯H⋯O/C⋯H⋯O inter­actions.

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The conformations of the two free doxorubicin (DoxH+) cations present in the crystal structure of the title compound and (Dox) bound to proteins and DNA are compared.

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A new NASICON-type phase, Na0.72(Cr0.48,Al1.52)(Mo2.77,Al0.23)O12, was synthesized by solid-state reaction. The structural unit consists of one octa­hedron M1O6 (M1 = Cr1/Al2) and one tetra­hedron M2O4 (M2 = Mo1/Al1) sharing corners. The charge compensation is provided by Na+ cations.

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The title Schiff base compound is considerably non-planar, with the outer phenol and pyridine rings being inclined to each other by 70.21 (3)°.

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The mol­ecule in the title compound approximates a U-shape with the nitro­benzene and ester substituents lying to the same side of the mol­ecule. In the crystal, linear supra­molecular chains are sustained by methyl­ene-C—H⋯O(carbon­yl) inter­actions.

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The title compound, an hemisynthetic product, was obtained by the tosyl­ation reaction of the naturally occurring meroterpene p-meth­oxy­thymol 1.

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.

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

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