Hydrogen-bonded network in the salt 4-methyl-1H-imidazol-3-ium picrate

A salt formed from 4-methyl­imidazole and picric acid was obtained in methanol solution. A three-dimensional hydrogen-bonded network is observed which can be topologically simplified into a uninodal 5-connected {4².8⁵} net.

m-Xylylenediaminium sulfate: crystal structure and Hirshfeld surface analysis

The crystal structure of the title salt consists of infinite (100) sheets of alternating organic and inorganic entities The m-xylylenediaminium cations are linked to the sulfate anions by N—H⋯O and asymmetric bifurcated N—H⋯(O,O) hydrogen bonds, generating a three-dimensional network. The Hirshfeld surface analysis and the two-dimensional fingerprint maps indicate that the packing is dominated by H⋯O/O⋯H and H⋯H contacts.

Crystal structure of the inverse crown ether tetra­kis­[μ₂-bis­(tri­methyl­sil­yl)amido]-μ₄-oxido-dicobalt(II)disodium, [Co₂Na₂{μ₂-N(SiMe₃)₂}₄](μ₄-O)

The first cobalt-containing inverse crown ether, [Co₂Na₂{μ₂-N(SiMe₃)₂}₄](μ₄-O), features a central μ₄-oxido ligand. Weak inter­molecular Na⋯H₃C—Si inter­actions form an infinite chain extending along [010] in the crystal.

Crystal structure of bis­[μ-2-(diiso­propyl­phosphor­yl)propan-2-olato-κ³O¹,O²:O¹]bis­[chlorido­oxidovanadium(IV)]

The dinuclear title mol­ecular complex is centrosymmetric, with the V^IV atom in a distorted square-pyramidal coordination environment.

Crystal structure of phenyl 2,4,5-tri­chloro­benzene­sulfonate

In the title compound, the two aryl rings are oriented gauche to one another, around the sulfonate S—O bond, with a dihedral angle of 72.40 (7)°. In the crystal, mol­ecules are linked via C—Cl⋯π inter­actions, forming ribbons along the a-axis direction.

Trisodium citrate, Na₃(C₆H₅O₇)

The crystal structure of anhydrous tris­odium citrate has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. The five-, six-, and five-coordinate Na polyhedra share edges and corners to form a three-dimensional framework.

Crystal structures of (E)-3-(furan-2-yl)-2-phenyl-N-tosyl­acryl­amide and (E)-3-phenyl-2-(m-tol­yl)-N-tosyl­acryl­amide

In the title N-tosyl­acryl­amide compounds, (I) and (II), the conformation about the C=C bond is E. In (I), the furan, phenyl and 4-methyl­benzene rings are inclined to the acryl­amide mean plane [–NH—C(= O)—C=C–] by 26.47 (11), 69.01 (8) and 82.49 (9)°, respectively. In (II), the phenyl, and 3-methyl and 4-methyl­benzene rings are inclined to the acryl­amide mean plane by 11.61 (10), 78.44 (10) and 78.24 (10)°, respectively. In the crystals of both compounds, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with (8) ring motifs.

Crystal structure of [tris­(pyridin-2-ylmeth­yl)amine-κ⁴N]copper(II) bromide

The complex [tris­(pyridin-2-ylmeth­yl)amine]­copper(II) bromide adopts a trigonal–bipyramidal coordination geometry about the Cu^II ion. The outer sphere bromine counter-ions are severely disordered.

Supra­molecular architecture in a co-crystal of the N(7)—H tautomeric form of N⁶-benzoyl­adenine with adipic acid (1/0.5)

The supra­molecular architecture in a co-crystal of N(7)—H tautomeric form of N⁶-benzoyl­adenine-adipic acid (1/0.5) is reported. The typical C=O⋯π and C—H⋯π inter­actions are also present in this structure.

12-(3,4,5-Tri­meth­oxy­phen­yl)-2,3,4,12-tetra­hydro-1H-5-oxa­tetra­phen-1-one: crystal structure and Hirshfeld surface analysis

The pyran and cyclo­hexene rings of the title compound adopt flattened-boat and envelope conformations, respectively. In the crystal, zigzag supra­molecular chains are formed via aryl-C—H⋯O(meth­oxy) inter­actions.

Crystal structure of 1,3-bis­(1H-benzotriazol-1-yl­meth­yl)benzene

The crystal structure of 1,3-bis­(1H-benzotriazol-1-ylmeth­yl)benzene shows an inter­esting three-dimensional assembly influenced by its non-planar mol­ecular conformation.

Crystal structures of 3-fluoro-N-[2-(tri­fluoro­meth­yl)phen­yl]benzamide, 3-bromo-N-[2-(tri­fluoro­meth­yl)phen­yl]benzamide and 3-iodo-N-[2-(tri­fluoro­meth­yl)phen­yl]benzamide

The crystal structures of three N-[2-(tri­fluoro­meth­yl)phen­yl]benzamides are reported. The 3-fluoro­benzamide crystallized with two independent mol­ecules in the asymmetric unit; the dihedral angles between the two benzene rings are 43.94 (8) and 55.66 (7)°. In the 3-bromo­benzamide and the 3-iodo­benzamide, this dihedral angle is much smaller, viz. 10.40 (12) and 12.5 (2)°, respectively.

Ring-strain release in neutral and dicationic 7,8,17,18-tetra­bromo-5,10,15,20-tetra­phenyl­porphyrin: crystal structures of C₄₄H₂₆Br₄N₄ and C₄₄H₂₈Br₄N₄²⁺·2ClO₄⁻·3CH₂Cl₂

The different degrees of ring folding of a neutral and dicationic porphyrin are described and discussed.

Crystal structure of (1RS,21SR,22RS,24SR)-28-oxo-24-propyl-8,11,14-trioxa-24,27-di­aza­penta­cyclo[19.5.1.1^22,26.0^2,7.0^15,20]octa­cosa-2,4,6,15(20),16,18-hexa­ene acetic acid monosolvate

The crystal structure of a product of the Petrenko–Kritchenko condensation of N-propyl­piperidone with 1,5-bis­(2-formyl­phen­oxy)-3-oxa­pentane and ammonium acetate was studied by X-ray diffraction

Elaboration, étude structurale et analyse CHARDI et BVS d'une nouvelle variété β-Na₉Cr(MoO₄)₆ de type alluaudite

This alluaudite-type structure is constituted of infinite layers formed by links between M₂O₁₀ (M = Cr1/Na1) dimers and MoO₄ tetra­hedra. The Na⁺ and Cr³⁺ cations are located in the same genel site with, respectively, 0.25 and 0.75 occupancies. The layers are related by sharing corners with MoO₄ tetra­hedra, resulting an in open three-dimensional framework with hexa­gonal-form cavities occupied by Na⁺ cations.

Crystal structure of {(E)-2-[(phenyl­imino)­meth­yl]phenolato-κ²N,O}bis­[2-(pyridin-2-yl)phenyl-κ²C¹,N]iridium(III) di­chloro­methane monosolvate

The Ir^III atom in the title mol­ecule adopts a distorted octa­hedral coordination sphere, being C,N-chelated by two 2-(pyridin-2-yl)phenyl ligands and N,O-chelated by one ancillary 2-[(phenyl­imino)­meth­yl]phenolate ligand. The crystal packing is stabilized by inter­molecular C—H⋯π inter­actions and π–π inter­actions.

Crystal structure of hexa­kis­(di­methyl­formamide-κO)manganese(II) deca­kis­(di­methyl­formamide)-1κ⁵O,2κ⁵O-[μ-octa­deca­tungstodiphosphato(V)-κO:κO′]dimanganate(II) di­methyl­formamide disolvate

In the title polyoxidometalate, the Wells–Dawson-type [P₂W₁₈O₆₂]⁶⁻ polyanion bridges two Mn^II octa­hedral complexes through terminal O atoms from the belts. The crystal components are connected through numerous weak C—H⋯O hydrogen bonds to construct a three-dimensional framework.

Crystal structure and magnetic properties of LaCa_0.143 (4)O_0.857 (4)F_0.143 (4)Bi_0.857 (4)S₂

LaBi_1.859 (4)Ca_0.141 (4)O_0.859 (4)F_0.141 (4)S₂ crystallizes in the tetra­gonal space group P4/nmm. The structure exhibits disorder of the Ca²⁺ and Bi³⁺ cations, and the O²⁻ and F⁻ anions. The structure is composed of a stacking of [(O,F)₂La₂] layers and double [(Bi,Ca)S₂] layers. Magnetic property measurements indicate a very small magnetization at 300 K and the existence of weak ferromagnetism at 2 K.

(2Z)-3-Hy­droxy-1-(pyridin-2-yl)-3-(pyridin-3-yl)prop-2-en-1-one: crystal structure and Hirshfeld surface analysis

The title mol­ecule, featuring an intra­molecular O—H⋯O hydrogen bond, is non-planar as seen in the dihedral angle between the pyridyl rings of 7.45 (7)°. In the crystal, supra­molecular chains are formed via π(pyridin-2-yl)–π(pyridin-3-yl) inter­actions.

A second polymorph of sodium di­hydrogen citrate, NaH₂C₆H₅O₇: structure solution from powder diffraction data and DFT comparison

The crystal structure of a second polymorph of sodium di­hydrogen citrate has been solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The powder pattern of a commercial sample did not match that corresponding to the known crystal structure (NAHCIT).

Crystal structure of bis­(2-methyl-1H-imidazol-3-ium) μ-oxalato-bis­[n-butyl­tri­chlorido­stannate(IV)]

The Sn^IV atom in the centrosymmetric anion of the title salt is coordinated in a distorted octa­hedral fashion by two O atoms of the bridging oxalate moiety, a C atom of the butyl chain and three Cl atoms. The bis­(2-methyl-1H-imidazol-3-ium) cation forms hydrogen bonds with Cl and oxalate O atoms yielding [001] chains.

Hydrogen bonding in the crystal structure of the molecular salt of pyrazole–pyrazolium picrate

A 2:1 organic salt formed from pyrazole and picric acid was obtained from methanol solution. In the crystal, N—H⋯O hydrogen bonds give rise to a hydrogen-bonded chain along [100]. Adjacent [100] chains are linked by a weak C—H⋯O inter­action.

Synthesis and crystal structure of NaMgFe(MoO₄)₃

The iron molybdate NaMgFe(MoO₄)₃ is isostructural with α-NaFe₂(MoO₄)₃ and its structure is built up from [Mg,Fe]₂O₁₀ units of edge-sharing [Mg,Fe]O₆ octa­hedra which are linked to each other through the common corners of [MoO₄] tetra­hedra. The resulting anionic three-dimensional framework leads to the formation of channels along the [101] direction, where the Na⁺ cations are located.

Crystal structure of 16-ferrocenylmethyl-3β-hy­droxy­estra-1,3,5(10)-trien-17-one: a potential chemotherapeutic drug

A new ferrocene complex, 16-ferrocenylmethyl-3β-hy­droxy­estra-1,3,5(10)-trien-17-one, has been synthesized and structurally characterized by single-crystal X-ray diffraction techniques. The ferrocenylmethyl group is positioned at the β face of the estrone moiety; as a result, a new stereogenic center is formed leading to an R stereochemical configuration. No head-to-tail hydrogen bonding is observed in the crystal packing, as is the case in estrone and other derivatives.

A kryptoracemic salt: 2-{[2,8-bis­(tri­fluoro­meth­yl)quinolin-4-yl](hy­droxy)meth­yl}piperidin-1-ium (+)-3,3,3-tri­fluoro-2-meth­oxy-2-phenyl­propanoate

The L-shaped cations in the title compound are related across a non-crystallographic centre of inversion and therefore, are kryptoracemic. Supra­molecular chains arise in the crystal packing as a result of O—H⋯O and N—H⋯N hydrogen bonding.

Crystal structure of 3-ferrocenyl-1-phenyl-1H-pyrrole, [Fe(η⁵-C₅H₄^cC₄H₃NPh)(η⁵-C₅H₅)]. Corrigendum

Erratum to Acta Cryst. (2016), E72, 92–95.

Capecitabine from X-ray powder synchrotron data. Corrigendum

Erratum to Acta Cryst. (2009), E65, o1325–o1326.