A two-dimensional Zn coordination polymer with a three-dimensional supra­molecular architecture

The characteristic structural feature of a new two-dimensional Zn coordination polymer is an infinite polymeric layer parallel to the crystallographic (132) plane.

Structural parameters of di­methyl sulfoxide, DMSO, at 100 K, based on a redetermination by use of high-quality single-crystal X-ray data

Accurate structural parameters (bond lengths and angles) of dimethyl sulfoxide, DMSO, have been obtained from the redetermination of its crystal structure by single-crystal X-ray diffraction at 100 K using CCD data in order to get a reference point for the deformation of the chemically bonded mol­ecule. In addition, the new data show that mol­ecule approximates C_s symmetry in the solid state where all atoms occupy general positions.

Crystal structures of the dioxane hemisolvates of N-(7-bromo­methyl-1,8-naphthyridin-2-yl)acetamide and bis­[N-(7-di­bromo­methyl-1,8-naphthyridin-2-yl)acetamide]

The syntheses and crystal structures of the title dioxane hemisolvates of N-(7-bromo­methyl-1,8-naphthyridin-2-yl)acetamide and bis­[N-(7-di­bromo­methyl-1,8-naphthyridin-2-yl)acetamide] are described.

Crystal structure of 7β-hy­droxy­royleanone isolated from Taxodium ascendens (B.)

The title compound, 7β-hy­droxy­royleanone, an abietane-type diterpene, was isolated from Taxodium ascendens (B.).

Crystal structure of (1S,2S,5R)-5-acetyl­amino-4-oxo-2,3-di­phenyl-1,3-thia­zinan-1-ium-1-olate

The crystal structure of the enanti­opure sulfoxide of a 2,3,5,6-tetra­hydro-1,3-thia­zin-4-one exhibits a twisted half-chair pucker for the thia­zine ring. Inter­molecular N—H ⋯O hydrogen-bonding inter­actions form a two-dimensional layered structure lying parallel to (001).

A copper(II) paddle-wheel structure of tranexamic acid: di­chloro-tetra­kis­[μ-4-(ammonio­meth­yl)cyclo­hexane-1-carboxyl­ato-O,O′]dicopper(II) dichloride hexa­hydrate

Tranexamic acid is an anti­fibrinolytic amino acid that exists as a zwitterion [trans-4-(ammonio­meth­yl)cyclo­hexane-1-carboxyl­ate] in the solid state. Its reaction with copper chloride lead to the formation of a copper(II) paddle-wheel structure.

Lithium tetra­chlorido­aluminate, LiAlCl₄: a new polymorph (oP12, Pmn2₁) with Li⁺ in tetra­hedral inter­stices

The new polymorph of lithium tetra­chlorido­aluminate, LiAlCl₄, adopts a defect wurtz-stannite-type of structure and is metastable.

Crystal structures of 2-(benzene­carbo­thio­yloxy)ethyl benzene­carbo­thio­ate and 2-(benzene­carbo­thio­yloxy)ethyl benzoate

The title compounds are monomeric models for a polythio­noester and a poly(ester-co-thio­noester). The mol­ecules adopt all-trans structures with inter­molecular C⋯S close contacts and C—H⋯π inter­actions. Both crystals have almost the same mol­ecular packing in space group P2₁/c.

Manganese(II) chloride complexes with pyridine N-oxide (PNO) derivatives and their solid-state structures

The synthesis and structures of three manganese(II) pyridine N-oxide complexes are presented.

Crystal structure of flucetosulfuron

The title compound, C₁₈H₂₂FN₅O₈S, is used as a herbicide. The crystal structure is stabilized by N/C—H⋯O hydrogen bond, C—H⋯F and C—H⋯π inter­actions with weak π–π inter­actions contacts to form a three-dimensional architecture.

Synthesis and crystal structures of two new tin bis­(carboranylamidinate) complexes

Tin forms mononuclear chelate complexes with κC,κN-coordinated carboranylamidinate ligands, in which the Sn atom exhibits a trigonal–bipyramidal (Sn^IV) or pseudo-trigonal–bipyramidal (Sn^II) coordination.

Crystal structure and DFT study of (E)-2,6-di-tert-butyl-4-{[2-(pyridin-2-yl)hydrazin-1-yl­idene)meth­yl}phenol

The title Schiff base was synthesized via the condensation reaction of 3,5-di-tert-butyl-4-hy­droxy­benzaldehyde and 2-hydrazinyl­pyridine and crystallized with a single mol­ecule in the asymmetric unit. The conformation about the C=N bond is E. In the crystal, N—H⋯N hydrogen bonds connect pairs of mol­ecules into dimers. In addition, weak C—H⋯O hydrogen bonds and C—H⋯π inter­actions are observed.

Structure cristalline et analyses thermique et de surface Hirshfeld du diperchlorate de 4-aza­niumyl-2,2,6,6-tétraméthylpipéridin-1-ium

A new organic perchlorate (C₉H₂₂N₂)[ClO₄]₂ was synthesized by slow evaporation at room temperature and its crystal structure was determined. This compound was characterized by TGA–DSC and Hirshfeld surface analysis.

Bis[N-2-hy­droxy­ethyl,N-methyl­dithio­carbamato-κ²S,S)'-4-{[(pyridin-4-yl­methyl­idene)hydrazinyl­idene}meth­yl]pyridine-κN¹)zinc(II): crystal structure and Hirshfeld surface analysis

The mononuclear title compound features a Zn²⁺ ion coordinated by two symmetrically binding di­thio­carbamate ligands and one end of a 4-pyridine­aldazine mol­ecule with the resulting NS₄ donor set tending towards a square-pyramidal geometry.

New monoclinic form of {O-Ethyl N-(4-nitro­phen­yl)thio­carbamato-κS}(tri-4-tolyl­phosphane-κP)gold(I): crystal structure and Hirshfeld surface analysis

A linear SP coordination geometry for the gold atom is found in the title structure, which also features a short intra­molecular Au⋯O inter­action, in contrast to a Au⋯π inter­action found in the first polymorph.

Crystal structure of fipronil

The mol­ecular and crystal structure of the insecticide fipronil is reported. In the crystal, N—H⋯N, N—H⋯O, C—H⋯F hydrogen bonds, C—N⋯π and C—Cl⋯π inter­actions link adjacent mol­ecules, forming a three-dimensional network. In addition, there are short F⋯F inter­actions present.

Crystal structure of ochraceolide A isolated from Elaeodendron trichotomum (Turcz.) Lundell

The crystal structure of the triterpene lactone ochraceolide A (3-oxolup-20 (29)-en-30,21α-olide) isolated from Elaeodendron trichotomum (Turcz.) Lundell is reported.

Bis(3,5-dimeth­oxy-2-{[2-(pyridin-2-yl)ethyl­imino-κN]­meth­yl}phenolato-κO)bis­(di­methyl sulfoxide)­manganese(III) perchlorate methanol 0.774-solvate

The title complex contains a central octa­hedrally coordinated Mn^III cation with to two bidentate Schiff base ligands occupying the equatorial positions and two dimethyl sulfoxide ligands occupying the axial positions. In addition, disordered perchlorate anions and solvent mol­ecules with a site-occupancy factor corresponding to that of the major fraction of the anions.

Crystal structures of 2-methyl­pyridinium hydrogen 2,3-bis­(4-methyl­benzo­yloxy)succinate and bis-[4-methyl­pyridinium hydrogen 2,3-bis­(4-methyl­benzo­yloxy)succinate] penta­hydrate

The 1:1, 2-methyl­pyridium and 4-methyl­pyridinium salts of the chiral 4-methyl­benzo­yloxy-substituted succinic acid form, respectively one- and two-dimensional hydrogen-bonded crystal structures,

Crystal structures of N,N-di­methyl-(2-(2,2-diphen­yl)-2-prop-2-yn­yloxy)acet­oxy)ethyl­amine and N,N-di­methyl-(2-(2,2-diphen­yl)-2-prop-2-yn­yloxy)acet­oxy)ethyl­ammonium 2,4,6-tri­nitro­phenolate

The mol­ecule of the neutral title compound and the cation in the title salt both exhibit a similar kind of disorder, even though their overall conformations are different. There are no direction-specific inter­actions between the mol­ecules of the neutral compound, but the ions in the salt are linked into hydrogen-bonded sheets.

Crystal structure of 5-(dibenzo­furan-4-yl)-2′-de­oxy­uridine

De­oxy­uridine substituted by dibenzo­furanyl at the carbon atom in base position C⁵ was synthesized and structurally characterized. The coupling was achieved by a Suzuki–Miyaura reaction utilizing the PTABS ligand and palladium(II) acetate.

Unusual formation of (E)-11-(amino­methyl­ene)-8,9,10,11-tetra­hydro­pyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one and its crystal structure

Unusual formation of (E)-11-(amino­methyl­ene)-8,9,10,11-tetra­hydro-pyrido[2′,3′:4,5]pyrimido[1,2-a]azepin-5(7H)-one was found at formyl­ation of 8,9,10,11-tetra­hydro­pyrido[2′,3′:4,5]pyrimido[1,2-a]-azepin-5(7H)-one, which was explained by re-amination of firstly formed inter­mediate.

Crystal structures of {μ₂-N,N′-bis­[(pyridin-3-yl)meth­yl]ethanedi­amide}tetra­kis­(di­methyl­carbamodi­thio­ato)dizinc(II) di­methyl­formamide disolvate and {μ₂-N,N′-bis­[(pyridin-3-yl)meth­yl]ethanedi­amide}tetra­kis­(di-n-propyl­carbamodi­thio­ato)dizinc(II)

The Zn^II atom is each of the title compounds is coordinated by two di­thio­carbamate ligands and a pyridyl-N atom. The resultant NS₄ donor set approximates a square-pyramid and trigonal-bipyramid, for the solvated and unsolvated structures, respectively. In the solvate, amide-N—H⋯O(di­methyl­formamide) hydrogen-bonds define a three-mol­ecule aggregate while in the unsolvated structure, amide⋯amide hydrogen-bonding leads to a supra­molecular chain.

4-Amino­benzoic acid 4-methyl­pyridine/4-methyl­pyridinium 4-amino­benzoate 0.58/0.42: a redetermination from the original data

The title structure, 4-amino­benzoic acid 4-methyl­pyridine/4-methyl­pyridinium 4-amino­benzoate 0.58/0.42, has been redetermined from the data published by Kumar et al. (2015). Acta Cryst. E71, o125-o126. The motivation for this redetermination follows from negligence of important features of the difference electron-density maps as well as from wrongly applied constraints, which significantly affect the structural model. The corrections affect mainly the positions of the H atoms involved in the hydrogen bonds (centered on the primary amine group for which the H atom turned out to be disordered over two positions about the centre of an N⋯H⋯O hydrogen bond) and the methyl group, which is disordered and has now been remodelled.

Crystal structure of ebastinium 3,5-di­nitro­benzoate

In the cation of the title mol­ecular salt, one of the non-H substituents on the piperidine ring occupies an equatorial site and the other an axial site. The ions are linked into sheets by a combination of one N—H⋯O and two C—H⋯O hydrogen bonds.

Crystal structure of 2,2′-bi­pyrrole

The crystal structure of the centrosymmetric title compound features short N—H⋯π inter­actions.

Crystal structure of sodium di­hydrogen arsenate

The crystal structure of Na(H₂AsO₄) is isotypic with that of Na(H₂PO₄). The two structures are compared with the aid of the COMPSTRU program.

A monoclinic polymorph of 1,2-bis­[(1-methyl-1H-tetra­zol-5-yl)sulfan­yl]ethane (BMTTE)

The mol­ecular and crystal structures of a monoclinic polymorph of 1,2-bis­[(1-methyl-1H-tetra­zol-5-yl)sulfan­yl]ethane (BMTTE) are described.

(E)-2,6-Di­bromo-4-{2-[1-(1H,1H,2H,2H-perfluoro­oct­yl)pyridinium-4-yl]ethen­yl}phenolate methanol disolvate, a fluoro­ponytailed solvatochromic dye

The title compound crystallizes as a methanol disolvate and exhibits short hydrogen bonds and a disordered perfluoro­alkyl chain.

Crystal structure of 4-meth­oxy-N-(piperidine-1-carbono­thio­yl)benzamide

In the title benzoyl­thio­urea derivative (MPiCB), the piperidine ring has a chair conformation and its mean plane is inclined to the 4-meth­oxy­benzene ring by 63.0 (3)°.

Aqua­chlorido­(2-{[6-(di­methyl­amino)­pyrimidin-4-yl]sulfan­yl}pyrimidine-4,6-di­amine)­copper(II) chloride hydrate

The copper(II) complex of the non-symmetric, bidentate ligand 2-{[6-(di­methyl­amino)­pyrimidin-4-yl]sulfan­yl}pyrimidine-4,6-di­amine exhibits distorted square pyramidal geometry around the metal centre, with disorder in the axial position, occupied by chloride or water. The six-membered metal–chelate ring is in a boat-conformation, and short inter­molecular S⋯S inter­actions are observed.

Crystal structure of {[1′-(di­phenyl­phosphino)ferrocen­yl]meth­yl}di­methyl­ammonium chloride monohydrate

The mol­ecular structure of {[1′-(di­phenyl­phosphino)ferrocen­yl]meth­yl}di­methyl­ammonium chloride monohydrate is presented. Individual ions and the solvating water mol­ecule assemble into dimeric units located around crystallographic inversion centers via N—H⋯Cl and O—H⋯Cl hydrogen bonds.

Crystal structure of an Ag^I inter­calation compound: catena-poly[[silver(I)-μ-N-(pyridin-3-ylmeth­yl)pyridin-3-amine-κ²N:N′] hexa­fluorido­phosphate aceto­nitrile disolvate]

The Ag^I atom in the title compound is two-coordinate, being bound to two pyridine N atoms from two N-(pyridin-3-ylmeth­yl)pyridin-3-amine ligands in a slightly distorted linear fashion. Each Ag^I ion bridges the dipyridyl-type ligands to form polymeric zigzag chains. The chains are connected via Ag⋯Ag and π–π inter­actions, forming a corrugated layer parallel to (-101). Aceto­nitrile solvent mol­ecules and PF₆⁻ anions are inter­calated between these layers. Several inter­molecular N/C—H⋯F hydrogen bonds lead to formation of a three-dimensional supra­molecular network.

Crystal structures of three hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy­droxy­pyridine and 4-hyroxypyridine

Crystal structures of hydrogen-bonded 1:2 compounds of chloranilic acid with 2-pyridone, 3-hy­droxy­pyridine and 4-hyroxypyridine have been determined at 120 K. In each crystal structure, the acid and base mol­ecules are linked by short O—H⋯O and N—H⋯O hydrogen bonds.

Crystal structure of fac-tri­carbonyl­chlorido­bis­(4-hy­droxy­pyridine)­rhenium(I)–pyridin-4(1H)-one (1/1)

Mol­ecules of the complex fac-[ReCl(4-pyOH)₂(CO)₃] (4-pyOH is 4-hy­droxy­pyridine) and 4-pyridone are associated in ladder chains by hydrogen and coordination bonds.

Crystal structures of 1-benzene­sulfonyl-2-methyl-3-(4-nitro­benzoyl)-2,3-di­hydro-1H-indole and 1-benzene­sulfonyl-2-methyl-3-[(thio­phen-2-yl)carbon­yl]-2,3-di­hydro-1H-indole

In the title indole derivatives, the sulfonyl-bound phenyl rings are almost orthogonal to the indole ring system, subtending dihedral angles of 88.33 (10) and 87.58 (16)°, respectively. The mol­ecules of both (I) and (II) feature intra­molecular C—H⋯O hydrogen bonds that generate S(6) ring motifs with the sulfone O atom. In the crystals, mol­ecules of (I) are linked by C—H—O hydrogen bonds, forming (18) ring motifs while mol­ecules of (II) are linked by C—H—O and C—H—S hydrogen bonds, forming (12) ring motifs.

Crystal structure of a new polymorph of di(thio­phen-3-yl) ketone

A new polymorph of di(thio­phen-3-yl) ketone differing from the previous structure by the mol­ecular assembly is reported and comparatively discussed.

N,N′,N′′ versus N,N′,O imine-containing coordination motifs: ligand-directed synthesis of mononuclear and binuclear Cu^II compounds

It is shown that tridentate imine ligands can control the nuclearity of copper(II) complexes based on the donor atoms present in the ligand. While the N,N′,N′′-donating imine ligand led to a mononuclear compound, the N,N′,O-donating imine ligand produced a binuclear metal complex.

(Aceto­nitrile-κN)aqua­[N,N′-bis­(pyridin-2-yl­methyl)ethane-1,2-di­amine-κ⁴N,N′,N′′,N′′′]zinc(II) perchlorate

The structure of aceto­nitrile­aqua­[1,2-bis­(pyridin-2-ylmeth­yl)ethane-1,2-di­amine]­zinc(II) perchlorate contains a six-coordinate cation consisting of the tetra­dentate bis­picen ligand, coordinated water, and coordinated aceto­nitrile with the latter two ligands adopting a cis configuration.

Crystal structure and Hirshfeld surface analysis of pulcherrin J

The natural diterpene known as pulcherrin J was isolated from stem barks of medicinally important Caesalpinia pulcherrima (L.). The mol­ecule is composed of a central core of three trans-fused cyclo­hexane rings and a near planar five-membered furan ring, along with an axially oriented cinnamate moiety and a­hydroxyl substituent attached to the C-8 and C-9 positions of the steroid ring system, respectively. Hirshfeld surface analysis indicates that the most significant contacts in packing are H⋯H (67.5%), followed by C⋯H (19.6%) and H⋯O (12.9%).

Crystal structure and identification of resonance forms of di­ethyl 2-(3-oxoiso-1,3-di­hydro­benzo­furan-1-yl­idene)malonate

The dominant resonance form of the title compound was identified from bond lengths and may correlate with a short intra­molecular O⋯O contact.

MIn(HAsO₄)₂ (M = K, Rb, Cs): three new hydrogen­arsenates adopting two different structure types

KIn(HAsO₄)₂ adopts the KSc(HAsO₄)₂ structure type (space group C2/c), while RbIn(HAsO₄)₂ and CsIn(HAsO₄)₂ crystallize in the space group R-3c and are the first arsenate representatives of the RbFe(HPO₄)₂ structure type. All three compounds have tetra­hedral–octa­hedral framework topologies. The M⁺ cations, located in voids of the respective framework, are slightly disordered in RbIn(HAsO₄)₂. In KIn(HAsO₄)₂, there is a second K-atom position with a very low occupancy, which may suggest that the K atom can easily move in the channels extending along [101].

Crystal structure of a twisted-ribbon type double-stranded Ag^I coordination polymer: catena-poly[[silver(I)-μ₃-bis­(pyridin-3-ylmeth­yl)sulfane-κ³N:N′:S] nitrate]

The reaction of Ag^I with the tridentate ligand bis­(pyridin-3-ylmeth­yl)sulfane afforded a one-dimensional double-stranded chain polymeric structure with the charge balanced by a nitrate anion that is disordered over two sites. The Ag^I cation adopts a highly distorted trigonal–planar geometry coordinated by two pyridine N atoms and one S atom from three individual ligands. Each ligand bridges the Ag^I atoms to form a zigzag chain. Two adjacent chains are connected by an Ag—S bond, resulting in the formation of a twisted-ribbon type double-stranded chain. These chains are linked by π–π inter­actions, generating a three-dimensional supra­molecular network.

(E)-7-[(4-Nitro­phen­yl)diazen­yl]-3a-(p-tol­yl)-2,3,3a,4-tetra­hydro-1H-benzo[d]pyrrolo­[1,2-a]imidazol-1-one 0.58-di­methyl sulfoxide 0.42-aceto­nitrile solvate: crystal structure, Hirshfeld analysis and DFT estimation of the energy of inter­molecular inter­actions

In the crystal structure of the title compound, C₂₃H₁₉N₅O₃·0.58C₂H₆OS·0.42C₂H₃N, prepared by the azo coupling of the 4-nitro­phenyl­diazo­nium salt with 3a-(p-tol­yl)-2,3,3a,4-tetra­hydro-1H-benzo[d]pyrrolo­[1,2-a]imidazol-1-one, the azo mol­ecules are linked by N—H⋯O hydrogen bonds into chains along the a-axis direction, and by the π–π inter­action into [101] chains.

Supra­molecular patterns and Hirshfeld surface analysis in the crystal structure of bis­(2-amino-4-meth­oxy-6-methyl­pyrimidinium) isophthalate

The structure of the substituted 2-amino­pyrimidine salt of isophthalic acid comprises an almost planar unit in which the two pyrimidinium cations are cyclically hydrogen-bonded to the succinate dianion and further extended through hydrogen bonds into a one-dimensional supra­molecular structure.