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Preview: Forthcoming article in Acta Crystallographica Section E: Structure Reports

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 and Hirshfeld surface analysis of di­aqua­bis­(isonicotinamide-κN)bis­(2,4,6-tri­methyl­benzoato-κO1)nickel(II) dihydrate
In the title NiII complex, the divalent Ni ion occupies a crystallographically imposed centre of symmetry and is coordinated by two O atoms from the carboxyl­ate groups of two 2,4,6-tri­methyl­benzoate ligands, two N atoms from the pyridyl groups of two isonicotinamide ligands and two water mol­ecules in a slightly distorted octa­hedral geometry. Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are from H⋯H (59.8%), O⋯H/H⋯O (20.2%) and C⋯H/H⋯C (13.7%) inter­actions.

A temperature-dependent phase transformation of (E)-2-[(4-chloro­phen­yl)imino]­ace­naphthylen-1-one
The crystal structure determination based on 90 K data of the title imine ligand revealed non-merohedral twinning with three twin domains. In our experience, this is an indication of an ordering phase transition. Consequently, the structure was redetermined with higher temperature data, and a reversible phase transition was discovered.

Crystal structure of bis­[N-(2-hy­droxy­eth­yl)-N-methyl­dithio­carbamato-κ2S,S′](pyridine)­zinc(II) pyridine monosolvate and its N-ethyl analogue
The ZnII atoms in {Zn[S2CN(R)CH2CH2OH]2(pyridine)·pyridine}, for R = Me (I) and Et (II), are coordinated non-symmetrically by two di­thio­carbamate ligands and by a pyridine ligand, resulting in an NS4 donor set that defines a distorted geometry in each case; the non-coordinating pyridine mol­ecules are connected with the Zn-containing mol­ecules via O—H⋯N(pyridine) hydrogen bonds. The mol­ecular packing features significant (hy­droxy)O—H⋯O(hy­droxy) hydrogen bonding, in each case leading to supra­molecular chains with zigzag (I) or helical (II) arrangements.

Steric repulsion and supra­molecular assemblies via a two-dimensional plate by C—H⋯O hydrogen bonds in two closely related 2-(benzo­furan-2-yl)-2-oxoethyl benzoates
The title compounds are constructed from a benzo­furan ring and an ortho-substituted phenyl ring connected by a carbonyl-connecting bridge. The structural conformation of the compounds are under substantial influence of steric repulsion. In the crystals, the mol­ecules are connected by C—H⋯O hydrogen bonds and π–π inter­actions [with extra C—H⋯π inter­action for compound (II)].

Structure of Equilenin at 100 K: an estrone-related steroid
The structure of the estrone related steroid, Equilenin 1, has been determined at 100 K. It is of great inter­est to investigate what the structural and conformational consequences are on the C and D rings of the steroid framework of 1 by having fully unsaturated A and B rings.

Crystallographic and spectroscopic characterization of 5-chloro­pyridine-2,3-di­amine
The ortho-amino groups of the title compound, C5H6ClN3, twist out of the plane of the mol­ecule to minimize intra­molecular inter­action between them. The amino groups and the pyridine N atom engage in inter­molecular hydrogen bonding. The mol­ecules pack into spiral hydrogen-bonded columns with offset face-to-face π-stacking.

(E)-5-[1-Hy­droxy-3-(3,4,5-tri­meth­oxy­phen­yl)allyl­idene]-1,3-di­methyl­pyrimidine-2,4,6-trione: crystal structure and Hirshfeld surface analysis
In the title compound, C—H⋯O hydrogen bonds and aromatic π–π stacking combine to generate a three-dimensional network. A Hirshfeld surface analysis is presented.

Crystal structure of bis­{1-phenyl-3-methyl-4-[(quinolin-3-yl)imino­methyl-κN]-1H-pyrazol-5-olato-κO}zinc methanol 2.5-solvate from synchrotron X-ray diffraction
A synthetic approach to the new zinc complex based on amino­methyl­ene derivative of 1-phenyl-3-methyl-4-[(quinolyl-3-yl)imino­meth­yl]-1H-pyrazol-5(4H)-one and its structural characterization by synchrotron single-crystal X-ray diffraction are reported.

Crystal structure of hexa­methyl 4,4′,4′′,4′′′,4′′′',4′′′''-[(1,3,5,2λ5,4λ5,6λ5-tri­aza­triphosphinine-2,2,4,4,6,6-hexa­yl)hexa­kis­(­oxy)]hexa­benzoate
The title compound consists of a cyclo­triphosphazene core and six 4-meth­oxy­carbonyl­phen­oxy groups. The phospho­rus atoms are attached to two substituents located up and down with respect to the plane of the phosphazene ring, the central P3N3 ring having a twisted-boat conformation.

Crystal structure of 2-tert-butyl-2,3-di­hydro-1H-benzo[c]pyrrol-1-one
The structure of 2-tert-butyl-2,3-di­hydro-1H-benzo[c]pyrrol-1-one is compared with those of the related compounds (3R*,1′S*,3′R*)-3-(1′-tert-butyl­amino-1′H,3′H-benzo[c]furan-3′-yl)-2-tert-butyl-2,3-di­hydro-1H-benzo[c]pyrrol-1-one and 2-isopropyl-2,3-di­hydro-1H-benzo[c]pyrrol-1-one, with special attention paid to the planarity of the substituted pyrrole rings in these structures.

Synthesis and crystal structures of [Ph3PCH2PPh3]I2 di­chloro­methane disolvate and [Ph3PCH2PPh3](BI4)2
Reaction of BI3 with carbodi­phospho­rane, C(PPh3)2, gives a mixture of the dicationic compounds, [Ph3PCH2PPh3]I2·2CH2Cl2 and [Ph3PCH2PPh3](BI4)2. Solvents are the source of the protons at the ylidic C atom.

Crystal structure of 2,3-diphenyl-2,3-di­hydro-4H-1,3-benzo­thia­zin-4-one 1-oxide
The crystal structure of the sulfoxide of 2,3-diphenyl-2,3-di­hydro-4H-1,3-benzo­thia­zin-4-one, which belongs to a bioactive family of compounds, exhibits a screw-boat pucker for the thia­zine ring. C—H⋯O hydrogen-bond and van der Waals inter­actions stabilize the crystal lattice.

Crystal structure and DFT study of 2-(pyren-1-yl)-1H-benzimidazole
The title compound was prepared from an equimolar mixuture of o-phenyl­enedi­amine and pyrene-1-carboxaldehyde. We report herein on its crystal structure and a density functional theory (DFT) study.

Coordination compounds containing bis-di­thiol­ene-chelated molybdenum(IV) and oxalate: comparison of terminal with bridging oxalate
[Mo(tfd)2(ox)]2− as tetra-n-butyl­ammonium salt [co-crystal with oxalic acid and chloro­form; tfd is S2C2(CF3)2 and ox is C2O4] and [(tfd)2Mo(μ-ox)Mo(tfd)2]2− as tetra-n-butyl­ammonium salt.

Crystal structures of 4-meth­oxy­benzoic acid–1,3-bis­(pyridin-4-yl)propane (2/1) and biphenyl-4,4′-di­carb­oxy­lic acid–4-meth­oxy­pyridine (1/2)
Crystal structures of the title hydrogen-bonded compounds have been determined at 98 K. In each crystal, the acid and base mol­ecules are linked by short O—H⋯N/N—H⋯O hydrogen bonds, forming a linear hydrogen-bonded 2:1 or 1:2 unit of the acid and the base.

Isomorphous crystal structures of chlorodi­acetyl­ene and iododi­acetyl­ene derivatives: simultaneous hydrogen and halogen bonds on carbon­yl
tert-Butyl (5-chloro­penta-2,4-diyn-1-yl)carbamate and tert-butyl (5-iodo­penta-2,4-diyn-1-yl)carbamate are new members of the isostructural family of compounds with the general formula BocNHCH2CCCCX (X = H, Cl, Br, I). In the crystals of all these di­acetyl­enes, mol­ecules are linked via a bifurcated N—H⋯O hydrogen bond and C—X⋯O halogen bond involving the same carbonyl group.

Crystal structures of three 1-[4-(4-bromo­but­oxy)­phen­yl] chalcone derivatives: (E)-1-[4-(4-bromo­but­oxy)­phen­yl]-3-phenyl­prop-2-en-1-one, (E)-1-[4-(4-bromo­but­oxy)­phen­yl]-3-(4-meth­oxy­phen­yl)prop-2-en-1-one and (E)-1-[4-(4-bromo­but­oxy)­phen­yl]-3-(3,4-di­meth­oxy­phen­yl)prop-2-en-1-one
Mol­ecules (I) and (II) are nearly planar, while mol­ecule (III) is not planar. In compounds (I) and (II), mol­ecules are linked into chain by C—H⋯π inter­actions. In compound (III), mol­ecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers. Weak C—Br⋯π inter­actions are present in (III).

Synthesis and crystal structure of a disubstituted nickel(II) bis­[(di­methyl­amino­phenyl­imino)­eth­yl]pyridine chloride complex
The synthesis and structural determination of a nickel(II) complex where the two nickel cations in the asymmetric unit each are coordinated by two tridentate, potentially redox non-innocent bis-imino­pyridyl ligands are reported.

Crystal structure of 2-chloro-5-(3-hy­droxy-3-methyl­but-1-yn-1-yl)pyrimidine
The ethynyl­pyrimidine moiety displays an almost planar geometry. In the crystal, mol­ecules are linked by O—H⋯N and C—Hpyrimidine⋯O hydrogen bonds, forming a three-dimensional supra­molecular architecture.

Structural elucidation of a hy­droxy–cineole product obtained from cytochrome P450 monooxygenase CYP101J2 catalysed transformation of 1,8-cineole
X-ray structure analysis of hy­droxy–cineole, derived from the biotransformation of cineole, was undertaken to unambiguously determine the location and stereochemistry of the hydroxyl functionality. In the solid state, weak intra­molecular O—H⋯O hydrogen bonding is present, causing the mol­ecules to arrange in spiral chains.

Crystal structures of the 2:2 complex of 1,1′-(1,2-phenyl­ene)bis­(3-(m-tolyl­urea) and tetra­butyl­ammonium chloride or bromide
The title compounds both comprise a tetra­butyl­ammonium cation, a halide anion and an ortho-phenyl­ene bis-urea mol­ecule. Each halide ion shows four N—H⋯X (X = Cl or Br) inter­actions with two urea receptor sites of different bis-urea moieties. A crystallographic inversion centre leads to the formation of a 2:2 arrangement of two halide anions and two bis-urea mol­ecules.

Ethyl 2-(4-meth­oxy­phen­yl)-6-oxa-3-aza­bicyclo[3.1.0]hexane-3-carboxyl­ate: crystal structure and Hirshfeld analysis
In the title compound, the epoxide O atom and the 4-meth­oxy­phenyl group lie on opposite sides of the pyrrolidyl ring, whereas the ethyl ester is approximately planar. Linear supra­molecular chains sustained by methine-C—H⋯O(carbon­yl) inter­actions are evident in the mol­ecular packing.

Crystal structure of (E)-N′-(3-fluoro-2-hy­droxy­benzyl­idene)isonicotinohydrazide
The title isonicotinohydrazide derivative is planar, with an r.m.s. deviation for the fitted non-H atoms of 0.062 Å, and an intra­molecular O—H⋯N hydrogen bond with an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯N and C—H⋯N hydrogen bonds forming chains propagating along the a-axis direction.

Crystal structure of triphenylphosphonium­meth­yl­enetrifluoroborate
The synthesis, characterization and structural analysis of triphenylphosphoniummethylenetrifluoroborate are presented.

Crystal structure and UV spectra of a 1,2-disubstituted benzimidazolium chloride
1-(2-Hy­droxy­benz­yl)-2-(2-hy­droxy­phen­yl)-1H-benzimidazol-3-ium chloride, C20H17N2O2+·Cl−, is prepared by reaction of salicyl­aldehyde with o-phenyl­enedi­amine in the presence of tri­methyl­silyl chloride acting as a source of HCl. As a result of steric hindrance, the cation in the crystal is far from planar: the benzimidazole ring system makes dihedral angles of 55.49 (9) and 81.36 (8)° with the planes of the phenolic groups. The crystal packing is dominated by the O—H⋯Cl and N—H⋯Cl hydrogen bonds. The title compound exhibits two transitions in the UV region, which are revealed in the solid state and solution spectra as an absorption maximum at 280 nm and a shoulder at 320 nm. According to the results of TD–DFT calculation, both transitions have a π–π* nature and the mol­ecular orbitals involved in these transitions are mostly localized on the benzimidazole ring system and on the phenyl ring attached to it at the 2-position.

Structure of 7-hy­droxy-3-(2-meth­oxy­phen­yl)-2-tri­fluoro­meth­yl-4H-chromen-4-one
The synthesis and crystal structure of 7-hy­droxy-3-(2-meth­oxy­phen­yl)-2-tri­fluoro­meth­yl-4H-chromen-4-one, C17H11F3O4, are reported. This isoflavone is used as a starting material in the preparation an array of potent and competitive FPR antagonists.

Polymorphism in the structure of N-(5-methyl­thia­zol-2-yl)-4-oxo-4H-chromene-3-carboxamide
The new chromone–thia­zole hybrid presented here is a candidate as a selective ligand for adenosine receptors. Its structure shows packing polymorphism: the two polymorphs (one with space group P21/n and one with P21/c) show slightly different conformations and the major change induced by crystallization regards the intra­molecular contacts defining the supra­molecular structure.

Syntheses and crystal structures of two adamantyl-substituted 1,2,4-triazole-5-thione N-Mannich bases
The syntheses and crystal structures of two novel adamantane-substituted N-Mannich bases are reported herein. In the crystals of both compounds, there are C—H⋯F hydrogen bonds present, forming inversion dimers in one and chains in the other.

Crystal structure of bis­(acetato-κ2O,O′)di­aqua­[1-(pyridin-2-yl­methyl­idene-κN)-2-(pyridin-2-yl-κN)hydrazine-κN1]terbium(III) nitrate monohydrate
The Tb3+ ion is nine-coordinated in a distorted tricapped trigonal-prismatic geometry by the three N atoms of the tridentate 1-(pyridin-2-yl­methyl­idene)-2-(pyridin-2-yl)hydrazine ligand, four carboxyl­ate O atoms of two chelating acetate groups and two O atoms of the coordinated water mol­ecules. In the crystal, the complex cations are linked by pairs of O—H⋯O hydrogen bonds into dimers. These dimers, nitrate anions and non-coordinating water mol­ecules are joined by O—H⋯O and N—H⋯O hydrogen bonds into a three-dimensional structure.

Crystal structures of two 2,3-di­ethyl­naphtho­[2,3-g]quinoxaline-6,11-dione derivatives
The syntheses and crystal structures of two 2,3-di­ethyl­naphtho­quinoxaline-6-11-dione derivatives are described. Mol­ecules of C20H16N2O4 (II) are near planar and form stacks down the c axis through π–π ring inter­actions. In the substituted derivative, C30H34N4O2 (IV), the polycyclic cores have a significant twist and only minor inter­molecular C—H⋯O hydrogen-bonding inter­actions are present.

A one-dimensional bromide-bridged PtII/PtIV mixed-valence complex with a 2-bromo­ethane­sulfonate counter-ion
The characteristic feature in the crystal structure of the title salt is the formation of a columnar chain structure in the cation comprising mixed-valent ⋯Br—PtIV—Br⋯PtII⋯ entities.

Crystal structure of unsymmetrical α-di­imine palladium(II) complex cis-[{ArN=C(Me)–(Et)C=NAr}PdCl2] [Ar = 2,6-(iPr)2C6H3]
The synthesis and crystal structure of palladium(II) complex, cis-[{ArN=C(Me)-(Et)C=NAr}PdCl2] (Ar = 2,6-iPr2C6H3), containing unsymmetrical α-di­imine ligand, is reported.

Crystal structure of [N,N-bis­(di­phenyl­phospho­ro­thio­yl)amidato-κ2S,S′]bis­(tri­phenyl­phosphane-κP)copper(I) di­chloro­methane monosolvate
The title compound, [Cu(dppaS2)(PPh3)2], is a neutral mononuclear copper(I) complex bearing an N,N-bis­(di­phenyl­phospho­rothio­yl)amidate (dppaS2−) ligand and two tri­phenyl­phosphane ligands. The structure of this complex was obtained by X-ray diffraction and supported by DFT calculations.

Crystal structure of tetra­hydro­seselin, an angular pyran­ocoumarin
The title compound, tetra­hydro­seselin (THS), a hydrogenated product of the angular pyran­ocoumarin seselin, possesses photo-biological activity against different kinds of inflammatory skin diseases such as atopic dermatitis and pigment disorders like vitiligo and psoriasis.

Tris(μ2-methano­lato)-μ3-oxido-tris­{[(E)-4-chloro-2-({[2-(pyridin-2-yl)eth­yl]imino}­meth­yl)pheno­lato]manganese(III)} perchlorate–di­chloro­methane–diethyl ether (1/1.1/0.9)
The structure of a trinuclear manganese Schiff base complex with an Mn3O core is reported with the stoichiometry, C45H42Cl3Mn3N6O7, ClO4, C4H10O, CH2Cl2.