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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

April 2020 issue

Highlighted illustration

Cover illustration: 4-[(Morpholin-4-yl)carbothioyl]benzoic acid, C12H13NO3S, a novel phen­yl (morpholino)methane­thione derivative, represents the first crystal structure for which all experimental work (synthesis, crystallization, data collection, structure solution and refinement) was performed in Benin. This important result for Crystallography in Africa is a product of the first crystallographic training session at the X-TechLab in Sèmè City, organized within the IUCr-UNESCO OpenLab framework. See: Agnimonhan, Bendeif, Akanni, Gbaguidi, Martin, Wenger & Lecomte [Acta Cryst. (2020). E76, 324-327].

research communications


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The title compound consists of pyrrole and benzodiazepine units linked to a propargyl moiety, where the pyrrole and diazepine rings adopt half-chair and boat conformations, respectively. In the crystal, weak C—HBnz⋯ODiazp and C—HProprg⋯ODiazp (Bnz = benzene, Diazp = diazepine and Proprg = proparg­yl) hydrogen bonds link the mol­ecules into two-dimensional networks parallel to the bc plane, enclosing R_{4}^{4}(28) ring motifs.

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In the crystal of the title compound, the packing is driven by O—H⋯O, O—H⋯N and N—H⋯N hydrogen-bond inter­actions along with π–π stacking inter­actions.

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The crystallization of (E)-1-(5-chloro­thio­phen-2-yl)-3-(3-methyl­thio­phen-2-yl)prop-2-en-1-one furnished a superimposed co-crystal consisting of the expected chalcone and a minor component identified as (Z)-1-(5-chloro­thio­phen-2-yl)-3-(3-methyl­thio­phen-2-yl)prop-1-en-1-ol tautomer

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In the title compound, C13H15N3O5S, the two rings face each other in a `V′ form at the S atom, with one N—H⋯O=S and one C—H⋯O=S contact from the pyrazolyl substituents to the sulfonyl group. Two classical hydrogen bonds from the amine group, one of the form N—H⋯O=S and one N—H⋯O=Coxo, link the mol­ecules to form layers parallel to the bc plane.

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The title compound is an example of an ortho-vanillin-based functionalized di­thio­ether, which could be useful as a potential chelating ligand or bridging ligand for coordination chemistry. Its crystal structure was determined at 100 K. Both weak intra­molecular O—H⋯O and inter­molecular O—H⋯S hydrogen bonding can be observed.

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The hydrogen-bonded assemblies in N-(4-meth­oxy­phen­yl)piperazine and its 3,5-di­nitro­benzoate, picrate, and monohydrated 4-amino­benzoate salts are, respectively, one-, zero-, two- and three-dimensional.

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In the title hydrated complex, [Co(C15H10ClN3)2]Cl2·4H2O, the complete dication is generated by \overline{4} symmetry. In the crystal, O—H⋯Cl and C—H⋯O hydrogen bonds link the components into (001) sheets. The complex exhibits blue-light emission.

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A one-dimensional nickel(II) coordination polymer with the mixed ligands 6-fluoro­nicotinate (6-Fnic) and 4,4′-bi­pyridine (4,4′-bpy), namely, [Ni(H2O)2(6-Fnic)2(4,4′-bpy)·3H2O]n, (1), was prepared. The nickel(II) ion in 1 is octa­hedrally coordinated by the O atoms of two water mol­ecules, two O atoms from O-monodentate 6-fluoro­nicotinate ligands and two N atoms from bridging 4,4′-bi­pyridine ligands.

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In the title mol­ecular salt, (C7H9N4O2)[ZnCl3(H2O)], the crystal packing exhibits O—H⋯O, O—H⋯Cl, N—H⋯O and N—H⋯Cl hydrogen bonds.

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The crystal structures of praseodymium silicide (5/4), Pr5Si4, and neodymium silicide (5/4), Nd5Si4, were redetermined at higher precision. These compounds are confirmed to have the tetra­gonal Zr5Si4-type structure (space group: P41212). The structure is built up by distorted body-centered cubes consisting of Pr(Nd) atoms, which are linked to each other by edge-sharing to form a three-dimensional framework. Silicon dimers are located within channels in this framework.

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A new form of the synthetic psychedelic miprocin, a psilocin derivative, is reported. The title compound has a single protonated tryptammonium cation and one half of a fumarate in the asymmetric unit. The ions are held together in an elaborate set of rings and chains along (110).

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The redetermined structure of the title compound, [H4N][C6H11Mo2O11]· H2O, was obtained from an attempt to prepare a glutamic acid complex from the [Co2Mo10H4O38]6− anion.

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The asymmetric unit of the title compound, (C14H36N4)[CrO3Cl]2Cl2, contains one half-cation (completed by crystallographic inversion symmetry), one chloro­chromate anion and one chloride anion. In the crystal, N—H⋯Cl, C—H⋯Cl and C—H⋯O hydrogen bonds connect the organic cations, chloro­chromate and chloride anions, forming a three-dimensional network.

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The title mol­ecular salts containing the same cation accompanied by different simple anions show quite different inter­molecular connectivities.

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The title compound forms triclinic crystals in which the methyl­piperidine ring is in its stable chair conformation. The dihedral angle between the mean planes of the benzene ring and that of the twisted piperidine ring is 39.89 (7)°. In the crystal, weak C—H⋯O inter­actions link the mol­ecules into infinite chains along the a-axis direction.

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On reaction with silver nitrate the new pyrazine­thio­phanes, 5,7-di­hydro-1H,3H-dithieno[3,4-b:3′,4′-e]pyrazine and 3,4,8,10,11,13-hexa­hydro-1H,6H-bis­([1,4]di­thio­cino)[6,7-b:6′,7′-e]pyrazine, both form two-dimensional coordination polymers.

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Solid-state structures of the title compounds are presented to show the relative effects of 1,3,5-tri­aza-7-phosphaadamantane (PTA) and 3,7-diacetyl-1,3,7-tri­aza-5-phosphabi­cyclo­[3.3.1]nonane (DAPTA) ligands on the mol­ecular and extended structure.

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In both structures, the alk­yloxy and methyl­sulfanyl groups are rotated out of the plane of the respective heterocyclic ring.

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The hydrazide-hydrazone forms inverse dimers via hydrogen bonding, but its conformation is defined by the presence of an intra­molecular chalcogen bond. Electrostatic forces dominate in the crystal packing and give rise to a layered supra­molecular structure.

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Me­thio­nine hy­droxy analogue, a common poultry feed supplement, has been obtained in crystalline form for the first time. The asymmetric unit contains two conformationally unequal mol­ecules that are involved in a two-dimensional inter­molecular hydrogen-bonding network.

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The structural analysis of a phenyl­indolizine-based drug, namely methyl 3-(4-flurobenzo­yl)-7-methyl-2-phenyl­indolizine-1-carboxyl­ate (I) was carried out; this drug shows an inhibitory action towards mycobacterium tuberculosis. The inter­molecular inter­actions at play were characterized via Hirshfeld surface analysis and fingerprint plots, highlighting the evident role of C—H⋯O, C—H⋯F and C—H⋯π inter­actions in the formation of the observed crystal structure.

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In the crystal of the title compound, C9H11N3O5, the 2-amino-6-hy­droxy­pyridin-1-ium cations and 6-methyl-2,2,4-trioxo-2H,4H-1,2,3-oxa­thia­zin-3-ide anions are held together through N—H⋯O, N—H⋯N, O—H⋯O and C—H⋯O hydrogen bonds.

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The dihedral angle between the mean plane of the anthra­quinone ring system and the dioxepine ring in the title compound is 16.29 (8)°. The packing is consolidated by C—H⋯O, π–π and C=O⋯π inter­actions.

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The first mol­ecular compound synthesized and crystallized in Benin is reported. This work was carried out during the first crystallographic training session at the X-TechLab in Sèmè City, organized within the IUCr–UNESCO OpenLab framework.

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In the acridinedione moiety of the title compound, the central ring adopts a flattened-boat conformation, whereas the cyclo­hexenone rings adopt envelope conformations.

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The solid-state structure of the `magic mushroom' natural product norpsilocin is reported, as well as the synthesis and structure of its fumarate salt.

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In the title compound, the amide functional group –C(=O)NH– adopts a trans conformation with the four atoms nearly coplanar. This conformation promotes the formation of a C(4) hydrogen-bonded chain propagating along the [010] direction.

Research communications

Research communications are designed to help authors bring out the science behind their structure determinations. Authors are encouraged to report more than one structure in the same communication and also to include the results of investigations with other techniques. The Research communications format makes Acta E the natural home for structure determinations with interesting science to report.

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Acta E is included in the Emerging Sources Citation Index.

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