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Forthcoming article in Acta Crystallographica Section E Crystallographic Communications

Acta Crystallographica Section E: Crystallographic Communications is the IUCr's popular open-access structural journal. It provides a simple and easily accessible publication mechanism for inorganic, metal-organic and organic crystal structure determinati


Crystal structure of di-μ-chlorido-bis­(chlorido­{N1,N1-diethyl-N4-[(pyridin-2-yl-κN)methyl­idene]benzene-1,4-di­amine-κN4}mercury(II))
The title dinuclear mercury(II) complex, [Hg2Cl4(C16H19N3)2], synthesized from the pyridine-derived Schiff base (E)-N1,N1-diethyl-N4-[(pyridin-2-yl)methyl­idene]benzene-1,4-di­amine (DPMBD), has inversion symmetry with the five-coordinated HgII centres having distorted square-pyramidal stereochemistry comprising two N-atom donors from a bidentate chelate BPMBD ligand and three Cl-atom donors, one monodentate and two bridging.

Crystal structure and DFT study of 8-hy­droxy-1,2,3,5,6,7-hexa­hydro­pyrido[3,2,1-ij]quinoline-9-carbaldehyde
In the title compound, the hy­droxy group forms an intra­molecular hydrogen bond to the aldehyde O atom, generating an S(6) ring motif. The fused non-aromatic rings of the julolidine moiety adopt envelope conformations. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using the B3LYP/6–311 G(d,p) level of theory.

Crystal structure of isopropyl 2-hy­droxy-2-phenyl­acetate: a pharmacopoeia reference standard
The title compound is a pharmacopoeia reference standard for determining impurities in the drug Pregabalin, used for the treatment of epilepsy and diabetic neuropathic pain.

The crystal structures of three pyrazine-2,5-dicarb­oxamides: three-dimensional supra­molecular structures
The whole mol­ecules of the three title pyrazine-2,5-dicarboxamide compounds are generated by inversion symmetry. Each mol­ecule has an extended conformation with the pyridine rings being inclined to the pyrazine ring by 89.17 (7), 75.83 (8) and 82.71 (6)°.

Crystal structure of 2-chloro-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine 2-oxide
The synthesis, spectroscopic and crystal structure of 2-chloro-1,3-bis­(2,6-diiso­propyl­phen­yl)-1,3,2-di­aza­phospho­lidine 2-oxide are reported.

Crystal structure of 2-cyano-3,3-bis­(ethyl­sulfan­yl)-N-o-tolyl­acryl­amide
In the mol­ecule of the title compound, the central S2C=C(CN)C moiety is planar (r.m.s. deviation = 0.029 Å). The C=O and C—CN groups are trans to each other across their common C—C bond. In the crystal, one classical and two `weak' hydrogen bonds combine with borderline N⋯N and S⋯S contacts to form layers parallel to (10\overline{2}).

Crystal structure of 1,4,8,11-tetra­azonia­cyclo­tetra­decane bis­(dichromate) monohydrate from synchrotron data
In the title hydrated salt, (C10H28N4)4+·2[Cr2O7]2−·H2O, the two unique cations lie about an inversion centre. In the crystal, O—H⋯O and N—H⋯O hydrogen bonds connect the anions, cations and water mol­ecule, forming a three-dimensional network

The crystal structure of (C2H9N2)2[Zn3(HPO3)4], a three-dimensional zincophosphite framework containing 16-membered rings templated by the unsymmetrical dimethyl hydrazinium cation
The title open framework contains 16-ring pores templated by pairs of side-by-side unsymmetrical dimethyl hydrazinium cations.

New M1+, M3+-arsenates – the framework structures of AgM3+(HAsO4)2 (M3+ = Al, Ga) and M1+GaAs2O7 (M1+ = Na, Ag)
The crystal structures of hydro­thermally synthesized AgAl(HAsO4)2, AgGa(HAsO4)2, AgGaAs2O7 and NaGaAs2O7 are reported. The first two compounds are representatives of the MCV-3 structure type, which is characterized by a three-dimensional anionic framework of corner-sharing alternating M3+O6 octa­hedra and singly protonated AsO4 tetra­hedra. Inter­secting channels parallel to [101] and [010] host the Ag+ cations. The two diarsenate compounds are representatives of the NaAlAs2O7 structure type, characterized by an anionic framework topology built of M3+O6 octa­hedra sharing corners with diarsenate groups, and M1+ cations hosted in the voids of the framework.

The 1:1 co-crystal of 2-bromo­naphthalene-1,4-dione and 1,8-di­hydroxy­anthracene-9,10-dione: crystal structure and Hirshfeld surface analysis
The 1:1 co-crystal comprising two fused-ring mol­ecules features significant hydrogen bonding between the 1,8-di­hydroxy­anthra­quinone coformers with the main links between the resulting dimeric aggregates and the bromo­naphtho­quinone coformer being of the type C—H⋯O.

Crystal structure of N-hy­droxy­quinoline-2-carboxamide monohydrate
The N-hy­droxy­quinoline-2-carboxamide mol­ecule has a nearly planar structure [maximum deviation = 0.062 (1) Å] and only the hy­droxy H atom deviates from the mol­ecule plane.

3-Hy­droxy-2-phenyl-2,3,3a,7a-tetra­hydro-1H,5H-pyrano[3,2-b]pyrrol-5-one: crystal structure and Hirshfeld surface analysis
Twisted and half-chair conformations are found for the five- and six-membered rings comprising the fused-ring system in the title isoaltholactone derivative. In the mol­ecular packing, linear supra­molecular chains sustained by hy­droxy-O—H⋯N(amine) hydrogen bonding are evident.

Crystal structure of 10-ethyl-7-(9-ethyl-9H-carbazol-3-yl)-10H-pheno­thia­zine-3-carbaldehyde
In the title compound, a pheno­thia­zine moiety is linked to a planar carbazole unit (r.m.s. deviation = 0.029 Å) by a C—C single bond. Their mean planes are inclined to one another by 27.28 (5)°, and the pheno­thia­zine moiety possesses a typical butterfly structure with a fold angle of 27.36 (9)° between the two benzene rings.

Crystal structure of catena-poly[[[di­aqua­bis­(2,4,6-tri­methyl­benzoato-κO)cobalt(II)]-μ-aqua-κ2O:O] dihydrate]
In {[Co(C10H11O2)2(H2O)3]·2H2O}n, the CoII atom is coordinated by two TMB anions and two water mol­ecules in the basal plane, while another water mol­ecule bridges the CoII atoms in the apical directions, forming polymeric chains running along [001].

Crystal structure of the diglycidyl ether of eugenol
The diep­oxy monomer (DGE-Eu) was synthesized from eugenol by a three-step reaction. It consists of a 1,2,4-tris­ubstituted benzene ring substituted by diglycidyl ether, a meth­oxy group and a methyl­oxirane group. The three-membered oxirane rings are inclined to the benzene ring by 61.0 (3) and 27.9 (3)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, forming layers parallel to the ab plane.

Hirshfeld analysis and mol­ecular docking with the RDR enzyme of 2-(5-chloro-2-oxoindolin-3-yl­idene)-N-methyl­hydrazinecarbo­thio­amide
The title isatin thio­semicarbazone derivative is an inter­mediate in the synthetic pathway of HIV-1 reverse transcriptase inhibitors. A mol­ecular docking evaluation of the title compound with the ribonucleoside diphosphate reductase (RDR) enzyme was carried out.

μ3-Chlorido-μ2-chlorido-(μ3-pyrrolidine-1-carbo­dithio­ato-κ4S:S,S′:S′)tris­[(tri­ethyl­phosphane-κP)copper(I)]: crystal structure and Hirshfeld surface analysis
The di­thio­carbamate ligand chelates one CuI atom and each S atom bridges a second CuI atom and thus, is tetra­coordinate. The core of the mol­ecule comprises Cu3Cl2S2 and defines seven corners of a distorted cube.

Crystal structure of (S)-sec-butyl­ammonium l-tartrate monohydrate
The title hydrated mol­ecular salt was prepared by deprotonation of enanti­opure l-tartaric acid with racemic sec-butyl­amine in water. Only one enanti­omer was observed crystallographically, resulting from the combination of (S)-sec-butyl­amine with l-tartaric acid.

Crystal structures of di­bromido­{N-[(pyridin-2-yl-κN)methyl­idene]picolinohydrazide-κ2N′,O}cadmium methanol monosolvate and di­iodido{N-[(pyridin-2-yl-κN)methyl­idene]picolinohydrazide-κ2N′,O}cadmium
The title compounds are cadmium bromide and cadmium iodide complexes of the ligand N′-(pyridin-2-yl­methyl­ene)picolinohydrazide. In both compounds, the Cd2+ ion is ligated by one O atom and two N atoms of the tridentate ligand, and by two halide ions. Both have fivefold coordination spheres with a distorted square-pyramidal geometry.

Crystal structure of the mixed-metal tris­ulfide BaCu1/3Ta2/3S3
In the structure of BaCu1/3Ta2/3S3, the Cu and Ta atoms are occupationally disordered on the same site in a ratio of 1/3:2/3.

Crystal structures of isomeric 3,5-di­chloro-N-(2,3-di­methyl­phen­yl)benzene­sulfonamide, 3,5-di­chloro-N-(2,6-di­methyl­phen­yl)benzene­sulfonamide and 3,5-di­chloro-N-(3,5-di­methyl­phen­yl)benzene­sulfonamide
In the isomeric title compounds, N—H⋯O and C—H⋯O hydrogen bond, and C—H⋯π and π–π inter­actions build different supra­molecular architectures.

Crystal structure and Hirshfeld surface analysis of the new cyclo­diphosphazane [EtNP(S)NMe2]2
A new cyclo­diphosphazane, [EtNP(S)NMe2]2, was synthesized and characterized by NMR and EDX spectroscopy and single-crystal XRD. The stability of the structure is ensured only by van der Waals inter­actions and the their prevalence is confirmed by an analysis of the three-dimensional Hirshfeld surface (HS) and two-dimensional fingerprint plots (FP).

trans-Di­chlorido­bis­(dimethyl sulfoxide-κO)bis­(4-fluoro­benzyl-κC1)tin(IV): crystal structure and Hirshfeld surface analysis
The octa­hedrally coordinated SnIV atom in [Sn(C7H6F)2Cl2(C2H6OS)2] is located on a centre of inversion so the resulting donor C2Cl2O2 donor set is all-trans. The three-dimensional mol­ecular packing is sustained by C—H⋯F, C—H⋯Cl and C—H⋯π inter­actions.

Crystal structure of 5-benzyl-8-bromo-2-meth­yl-1,3-oxazolo[4,5-c][1,8]naphthyridin-4(5H)-one
The structure of an oxazolonaphthyridinone derivative unexpectedly formed during the synthesis of pyridodiazepinediones is reported.

Crystal structure of (1Z,4Z)-2,4-dimethyl-3H-benzo[b][1,4]diazepine
The title compound is not planar due to the folding of the seven-membered ring. In the crystal, mol­ecules are packed opposite each other to minimize the electronic repulsion but the long inter­molecular distances indicate that no directional contacts are found.

Une surstructure de α-Ge, type diamant, induite par un dopage d'anti­moine
Single crystals of anti­mony-doped germanium were obtained by chemical transport reaction and characterized by X-ray diffraction. The structure crystallizes as a commensurate superstructure of the diamond-type α-Ge structure.

Crystal structures of the polymer precursors 3-(2,5-dimeth­oxy-3,4,6-tri­methyl­phen­yl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxo­cyclo­hexa-1,4-dien­yl)propyl methacrylate
The mol­ecular and crystal structures of 3-(2,5-dimeth­oxy-3,4,6-tri­methyl­phen­yl)propyl methacrylate and 3-(2,4,5-trimethyl-3,6-dioxo­cyclo­hexa-1,4-dien­yl)propyl methacrylate, synthesized as precursors to redox-active polymer gel systems, are reported.

Crystal structure of the 1:2 adduct of bis­(piperidinium) sulfate and 1,3-di­methyl­thio­urea
The packing is centred on bis­(piperidinium) sulfate ribbons parallel to the c axis; the cations are hydrogen bonded to the sulfate by N—H⋯O and C—H⋯O inter­actions. The 1,3-di­methyl­urea mol­ecules are also hydrogen bonded to sulfate O atoms, and project outwards from the ribbon parallel to the b axis.

Crystal structures of titanium–aluminium and –gallium complexes bearing two μ2-CH3 units
The mol­ecular structures of two isotypic titanium(III) complexes bearing an tri­methyl­aluminium or -gallium motif are reported. In both compounds, two methyl groups coordinate to the metal atoms, viz. Ti and Al(Ga), and in a μ2 manner.