The crystal structure of zwitterionic 2-{[(4-imin­iumyl-3-methyl-1,4-di­hydro­pyridin-1-yl)meth­yl]carbamo­yl}benzoate hemihydrate

The mol­ecular and crystal structure of zwitterionic 2-{[(4-iminiumyl-3-methyl-1,4-di­hydro­pyridin-1-yl)meth­yl]carbamo­yl}benzoate hemihydrate is reported. The crystal structure is stabilized by a variety of hydrogen bonds and offset π–π stacking inter­actions.

Crystal structure of {N-[(6-bromo­pyridin-2-yl)(phen­yl)methyl­idene]-2,6-di­methyl­aniline-κ²N,N′}di­chlorido­zinc di­chloro­methane hemisolvate

The title compound consists of a bidentate α-imino­pyridine ligand and two Cl atoms bound to a zinc(II) cation. Chelate bond lengths are consistent with an unreduced ligand bound to the d¹⁰ zinc(II) cation.

Crystal structure of ({(1R,2R)-N,N′-bis­[(quino­lin-2-yl)methyl]cyclo­hexane-1,2-di­amine}­chlorido­iron(III))-μ-oxido-[tri­chlorido­ferrate(III)] chloro­form monosolvate

The bimetallic title compound contains an Fe^III center coordinated by one chloride ligand, four N atoms and a bridging oxo ligand in a distorted octa­hedral geometry. The bridging oxo ligand is connected to a second Fe^III atom with three coordinating chloride ligands.

Epalrestat tetra­hydro­furan monosolvate: crystal structure and phase transition

Epalrestat, an important drug for diabetic neuropathy, has been reported to exist in polymphic, solvated and co-crystal forms. Herein, we report on the crystal structure of epalerstat tetra­hydro­furan solvate which crystallizes in the triclinic space group P. On desolvation, epalerstat Form II (monoclinic, C2/c) is obtained.

Crystal structure of [1,2-bis­(di­phenyl­phosphan­yl)benzene]­hepta­carbonyldi-μ-hydrido-(μ₃-2,4,6-tri­methyl­phenyl­phosphin­idene)-triangulo-triruthenium

The title compound, [Ru₃(C₃₀H₂₄P₂)(C₉H₁₁P)(CO)₇(μ-H)₂], crystallizes with two independent mol­ecules in the asymmetric unit, which have a similar conformation. The mol­ecules have a trigonal–pyramidal structure of the phosphin­idene-capped triruthenium core with the bidentate phosphine ligand coordinating to one Ru atom.

Crystal structure of {(R)-N²-[(benzo[h]quinolin-2-yl)meth­yl]-N^2′-[(benzo[h]quinolin-2-yl)methyl­idene]-1,1′-bi­naphthyl-2,2′-di­amine-κ⁴N,N′,N′′,N′′′}(tri­fluoro­methane­sulfonato-κO)zinc(II)} tri­fluoro­methane­sulfonate di­chloro­methane 1.5-solvate

In the title compound, the zinc(II) atom exhibits a a distorted five-coordinate square-pyramidal geometry and is coordinated by one tri­fluoro­methane­sulfonate ligand and four N-donor atoms. The resulting complex shows a single-stranded P-helimer structure incorporating π–π and/or σ–π inter­actions.

Crystal structure of (1E,1′E)-1,1′-(pyridine-2,6-di­yl)bis­[N-(2,3,4,5,6-penta­fluoro­phen­yl)ethan-1-imine]

The synthesis and crystal structure of a potentially redox non-innocent penta­fluoro­phenyl-substituted pyridine di­imine ligand system are reported.

C₂-isomer of [Pd(tfd)]₆ [tfd is S₂C₂(CF₃)₂] as its benzene solvate: a new member of the small but growing class of homoleptic palladium(II) monodi­thio­lenes in the form of hexa­meric cubes

S₆- and C₂-symmetric structure types are possible for homoleptic palladium monodi­thiol­enes in the form of hexa­meric cubes. The C₂-isomer of [Pd(S₂C₂(CF₃)₂)]₆ is described here and the question of whether additional isomers are possible is answered.

Crystal structure of (5-{3-[(1,4,7,10,13-penta­oxa-16-aza­cyclo­octa­decan-16-yl)carbonyl­amino]­phen­yl}-10,15,20-tri­phenyl­porphyrinato)cobalt(II)

In the title compound, the central Co^II atom is coordinated by four pyrrole N atoms of the porphyrin core and one O atom of the crown ether. Intra­molecular N—H⋯O and inter­molecular C—H⋯π inter­actions are observed

Crystal structure of 4-benzyl­carbamoyl-1-methyl­pyridin-1-ium iodide: an efficient multimodal anti­viral drug

Polymorph screening of the title compound, an efficient multimodal anti­viral drug, revealed only a single polymorph, for which the crystal structure is determined in this work.

Crystal structure of catena-poly[[[aqua­bis­(di­methyl­formamide-κO)magnesium(II)]-μ₃-(2,2′-bi­pyridine-5,5′-di­carboxyl­ato-κ⁵O²:O^2′:N,N′:O⁵)-[di­chlorido­platinum(II)]] di­methyl­formamide monosolvate]

A new one-dimensional coordination polymer formed unexpectedly during the synthesis of a Pt-functionalized bi­pyridine linker for metal–organic frameworks. We report here the synthesis, structure determination and energy-dispersive X-ray spectroscopy analysis of this new coordination polymer.

The phase transition of rubidium hydrogen carbonate, RbHCO₃

Rubidium hydrogen carbonate shows an order/disorder phase transition with the high-temperature phase (HT) having monclinic and the low-temperature phase triclinic symmetry. A comparison is made with the related HT/LT structures of potassium hydrogen carbonate.

Crystal structure of the tetra­aqua­bis­(thio­cyanato-κN)cobalt(II)–caffeine–water (1/2/4) co-crystal

In the structure of the title compound, [Co(NCS)₂(H₂O)₄]·2C₈H₁₀N₄O₂·4H₂O, the cobalt metal lies on an inversion centre and is coordinated in a slightly distorted octa­hedral geometry. In the crystal, the complex mol­ecules inter­act with the caffeine mol­ecules through O—H⋯N, O—H⋯O, C–H⋯S hydrogen bonds and π–π inter­actions.

Crystal structure of (–)-methyl (R,E)-4-[(2R,4R)-2-amino-2-tri­chloro­methyl-1,3-dioxolan-4-yl]-4-hy­droxy-2-methyl­but-2-enoate

In the title compound, the 1,3-dioxane ring has an envelope conformation. In the crystal, classical O—H⋯O and N—H⋯O hydrogen bonds link mol­ecules into a sheet structure, and a weak inter­molecular C—H⋯Cl inter­action extends the sheet structure into a three-dimensional network.

Crystal structure, Hirshfeld analysis and mol­ecular docking with the vascular endothelial growth factor receptor-2 of (3Z)-5-fluoro-3-(hy­droxy­imino)­indolin-2-one

The mol­ecular structure of 5-fluoro­isatin-3-oxime matches the asymmetric unit and is nearly planar. The mol­ecules are linked into a two-dimensional hydrogen-bonded network parallel to the (100) plane and the Hirshfeld surface analysis indicates that the major contributions for the crystal structure cohesion are the O⋯H (28.5%) and H⋯F (16.4%) inter­actions. An in silico evaluation of the title compound with the VEGFR-2 kinase was carried out and suggests a solid theoretical structure–activity relationship.

A compressed octa­hedral cobalt(II) complex in the crystal structure of di­aqua­[6,6′-sulfanediylbis(2,2′-bi­pyridine)]cobalt(II) dinitrate

The [Co(C₂₀H₁₄N₄S)(H₂O)₂]²⁺ cation in the title compound possesses pseudo-C_2v point-group symmetry.

Crystal structures of 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(2,4-di­methyl­phen­yl)acetamide and 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]-N-(3-meth­oxy­phen­yl)acetamide

Two 2-[(4,6-di­amino­pyrimidin-2-yl)sulfan­yl]acetamide derivatives have folded conformations with the pyrimidine ring being inclined to the benzene ring by 58.64 (8) and 78.33 (9)°.

Bis(N′-{(E)-[(2E)-1,3-di­phenyl­prop-2-en-1-yl­idene]amino}-N-ethyl­carbamimido­thio­ato-κ²N′,S)zinc(II): crystal structure and Hirshfeld surface analysis

The title thio­semicarbazonate complex has the ligands coordinating the Zn^II centre via the thiol­ate S and imine N atoms in each of the two independent mol­ecules comprising the asymmetric unit, leading to N₂S₂ donor sets and distorted tetra­hedal geometries. The crystal features zigzag chains of mol­ecules sustained by N—H⋯N and amine-N—H⋯S hydrogen bonds.

Crystal structure of di­chlorido­(1,2-phenyl­enedi­amine-κ²N,N′)platinum(II)

In the crystal structure of the title compound, almost planar [PtCl₂{(C₆H₄)(NH₂)₂}] mol­ecules are stacked into columns along the c axis, suggesting Pt⋯Pt inter­actions.

Crystal structure of naltrexone chloride solvates with ethanol, propan-2-ol, and 2-methyl­propan-2-ol

Naltrexone [systematic name: 17-(cyclo­propyl­meth­yl)-4,5α-ep­oxy-3,14-di­hydroxy­morphinan-6-one] is an opioid receptor competitive antagonist that has been widely used to prevent relapse in opioid- and alcohol-dependent subjects. Its chloride salt forms non-isomorphic solvates with ethanol (C₂₀H₂₄O₄⁺·Cl⁻·C₂H₅OH) (I), propan-2-ol (C₂₀H₂₄O₄⁺·Cl⁻·C₃H₇OH) (II), and 2-methyl­propan-2-ol (C₂₀H₂₄O₄⁺·Cl⁻·C₄H₉OH) (III). In all these structures, the alcohol mol­ecules occupy infinite solvent-filled channels. All three compounds described are attractive crystalline forms for unambiguous identification of naltrexone chloride after isolation from a pharmaceutical form.

Crystal structures of N′-amino­pyridine-2-carboximidamide and N′-{[1-(pyridin-2-yl)ethyl­idene]amino}­pyridine-2-carboximidamide

In the crystal structures of N′-amino­pyridine-2-carboximidamide (C₆H₈N₄), 1, and N′-{[1-(pyridin-2-yl)ethyl­idene]amino}­pyridine-2-carboximidamide (C₁₃H₁₃N₅), 2, mol­ecules are linked by inter­molecular N—H⋯N hydrogen-bonding inter­actions, forming a two-dimensional network in 1 and a chain in 2.

Crystal structure of bis­[tetra­kis­(tetra­hydro­furan-κO)lithium] bis­[μ-2,2′,2′′-methanetriyltris(4,6-di-tert-butylphenolato)-κ⁴O,O′:O′,O′′]­dimagnesiate

The heterobimetallic complex comprises discrete Li–THF complex cations and centrosymmetric bimetallic Mg dianions with the tridentate phenolic ligand tris­(3,5-di-tert-butyl-2-hy­droxy­phen­yl)methane in an ion-association mode, with each metal complex core four-coordinate with distorted tetra­hedral stereochemistry.

Crystal structure and Hirshfeld surface analysis of (E)-4-amino-N′-[1-(4-methyl­phen­yl)ethyl­idene]benzohydrazide

The title substituted benzohydrazide Schiff base compound is essentially planar, with a trans configuration between the benzene ring mol­ecular components, while the Hirshfeld surface analysis has been used to examine the mol­ecular inter­actions within the hydrogen-bonded structure

Crystal structure of μ-oxalato-κ²O¹:O²-bis­[(di­methyl sulfoxide-κO)tri­phenyl­tin(IV)]

The structure of the studied adduct consists of two dimethyl sulfoxide mol­ecules coordinating the [C₂O₄(SnPh₃)₂] core via their oxygen atoms. The Sn atoms display a trans trigonal–bipyramidal [SnC₃O₂] arrangement, and the oxalate dianion behaves as a bidentate bridging ligand.

Redetermination of the crystal structure of NaTcO₄ at 100 and 296 K based on single-crystal X-ray data

The title compound, NaTcO₄, forms tetra­gonal crystals both at 100 and 296 K with a thermal volumic expansion coefficient of 1.19 (12) × 10⁻⁴ K⁻¹.

Crystal structure of N′-[2-(benzo[d]thia­zol-2-yl)acet­yl]-4-methyl­benzene­sulfono­hydrazide

In the title compound, the hydrazide N atom bonded to the C=O group is planar, whereas that bonded to the SO₂ group is pyramidally coordinated. The inter­planar angle between the ring systems is 40.71 (3)°. In the crystal, mol­ecules are connected by N—H⋯O=C and N—H⋯N_thia­zole hydrogen bonds, forming ribbons parallel to the b axis.

Synthesis and characterization of 3-methyl-6-[(propyn­yloxy)meth­yl]-1,4-dioxane-2,5-dione

The synthesis of a new asymmetrically substituted hemilactide is reported and its structural analysis, including X-ray crystallographic data, is reported.

Synthesis and crystal structure of di­chlorido­(1,10-phenanthroline-κ²N,N′)gold(III) hexa­fluorido­phosphate

The gold(III) atom in the title complex has a square-planar coordination environment defined by two Cl atoms and a chelating phenanthroline ligand.

Crystal structure of 4-[(3-methyl­but-3-eno­yl)­oxy]phenyl 4-n-hexyl­oxybenzoate

The mol­ecule is non-planar and the dihedral angle between the phenyl rings is 50.72 (4)°. Only a weak directional inter­action of the C—H⋯O type combines mol­ecules in infinite chains running along the a axis.

Crystal structures of the three closely related compounds: bis­[(1H-tetra­zol-5-yl)meth­yl]nitramide, tri­amino­guanidinium 5-({[(1H-tetra­zol-5-yl)meth­yl](nitro)­amino}­meth­yl)tetra­zol-1-ide, and di­ammonium bis­[(tetra­zol-1-id-5-yl)meth­yl]nitramide monohydrate

The crystal packing and inter­molecular hydrogen-bonding schemes vary greatly between the three compounds. In all three structures, the nitramide is mainly sp²-hybridized and the bond lengths indicate delocalization of charges on the tetra­zole rings.

Crystal structure of (E)-2-hy­droxy-1,2-di­phenyl­ethan-1-one oxime

The H atom of the oxime moiety is equally disordered over two positions, giving rise to two equivalent hydrogen bonds between adjacent mol­ecules.

Crystal structure of 5-[2-(9H-carbazol-9-yl)eth­yl]-1,3,4-oxa­diazole-2(3H)-thione

The mol­ecular and crystal structure of an unusual oxa­diazo­lethione derivative is reported. The crystal structure is stabilized by N–H⋯O, N–H⋯S, C–H⋯N and C–H⋯S hydrogen bonds together with C–H⋯π(ring) and π–π contacts.

Crystal structure of (−)-(S)-4-[(2S,3S,4S,Z)-3-hy­droxy-4-methyl­hept-5-en-2-yl]-1,3-dioxolan-2-one

The title compound consists of an anti,anti,anti-stereo­tetrad with a 1,2-carbonate and an alkene motif.

Redetermination of the crystal structure of K₂Hg(SCN)₄

The redetermination of the crystal structure of potassium tetra­thio­cyanato­mercurate(II) reveals all atoms tombe located and shows much higher precision and accuracy in comparison with the previously determined structure.

Tris(N-{bis­[meth­yl(phen­yl)amino]­phosphor­yl}benzene­sulfonamidato-κ²O,O′)(1,10-phenanthroline-κ²N,N′)lanthanum(III)

A lanthanum(III) complex with formula LaL₃Phen (where L⁻ is the sulfonyl­amido­phosphate (SAPh)-type ligand N-{bis­[meth­yl(phen­yl)amino]­phosphor­yl}benzene­sulfonamidate, C₆H₅SO₂NHPO[N(CH₃)C₆H₅]₂ has been synthesized and its crystal structure determined.

{1,1′-Bis[(pyridin-2-yl)meth­yl]-2,2′-bipiperid­yl}(perchlorato)copper(II) perchlorate

The title complex, [Cu^II(ClO₄)(mesoPYBP)](ClO₄) {PYBP = 1,1′-bis­[(pyridin-2-yl)meth­yl]-2,2′-bipiperidyl, C₂₂H₃₀N₄}, was prepared and found to crystallize with two crystallographically independent complex salt moieties. The metal atoms of the cations adopt a pseudo-square-pyramidal coordination geometry, where the tetra­dentate amino­pyridine ligands (PYBP) are wrapped around the Cu atoms in the equatorial plane.

Two closely related 2-(benzo­furan-2-yl)-2-oxo­ethyl benzoates: structural differences and C—H⋯O hydrogen-bonded supra­molecular assemblies

The title compounds contain a benzo­furan ring and an ortho-substituted phenyl ring connected by a carbonyl bridge. The mol­ecular conformations of both compounds are similar, but differ in the torsion angles between the ortho-substituted phenyl ring and its adjacent carbonyl group. The crystal structures feature C—H⋯O hydrogen bonds.

Crystal structure of (E)-4-benzyl­idene-6-phenyl-1,2,3,4,7,8,9,10-octa­hydro­phenanthridine

The title compound was synthesized using a novel one-pot method under mild conditions and fully characterized using NMR, ESI–MS and SXRD. The supra­molecular structure of the title compound is defined by a combination of C—H⋯N and π–π inter­actions.

Crystal structures and supra­molecular features of 9,9-di­methyl-3,7-di­aza­bicyclo­[3.3.1]nonane-2,4,6,8-tetra­one, 3,7-di­aza­spiro­[bi­cyclo­[3.3.1]nonane-9,1′-cyclo­penta­ne]-2,4,6,8-tetra­one and 9-methyl-9-phenyl-3,7-di­aza­bicyclo­[3.3.1]nonane-2,4,6,8-tetra­one di­methyl­formamide monosolvate

The crystal structures of three 9,9-disubstituted-3,7-di­aza­bicyclo­[3.3.1]nonane-2,4,6,8-tetra­ones and their supra­molecular features were studied by X-ray diffraction.

Crystal structure of taxodione isolated from Taxodium ascendens (B.)

In the crystal, the mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming supra­molecular chains propagating along the [001] direction.