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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 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.

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.

Tris(μ2-methano­lato)-μ3-oxido-tris­{[(E)-4-chloro-2-({[2-(pyridin-2-yl)eth­yl]imino}­meth­yl)pheno­lato]manganese(III)} perchlorate–di­chloro­methane–diethyl ether (1/1.096/0.906)
The structure of a trinuclear manganese Schiff base complex with an Mn3O core is reported with the stoichiometry, C45H42Cl3Mn3N6O7, ClO4, C4H10O, CH2Cl2.

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 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.

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 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⋯Nthia­zole hydrogen bonds, forming ribbons parallel to the b axis.

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 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

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.

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-C2v point-group symmetry.

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.

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.

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 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, 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.

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.

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 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 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)°.

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 catena-poly[[[aqua­bis­(di­methyl­formamide-κO)magnesium(II)]-μ3-(2,2′-bi­pyridine-5,5′-di­carboxyl­ato-κ5O2:O2′: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.

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 ZnII 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 {(R)-N2-[(benzo[h]quinolin-2-yl)meth­yl]-N2′-[(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.

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\overline{1}. On desolvation, epalerstat Form II (monoclinic, C2/c) is obtained.

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.

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 FeIII 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 FeIII atom with three coordinating chloride ligands.

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.

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 [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 {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 (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 CoII 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