(NH₄)₃[VO₂(SO₄)₂(H₂O)₂]·1.5H₂O

In the title compound, the V atom is sandwiched between two sulfate groups by corner-sharing to form a discrete [VO₂(SO₄)₂(OH₂)₂]³⁻ anion. The water mol­ecules occupy cis positions in the equatorial plane of the vanadium octahedron.

Lithium potassium borate and lithium rubidium borate: new non-linear optical crystals

The new non-linear optical crystals LiKB₄O₇ and LiRbB₄O₇ contain two kinds of anionic groups, namely (B₃O₈)⁷⁻ and (B₅O₁₀)⁵⁻. The (B₃O₈)⁷⁻ chains parallel to the [100] direction are interconnected by sharing O atoms with (B₅O₁₀)⁵⁻ groups.

Bis(μ-pyridine-2,6-carboxyl­ato-O,N,O′:O)­bis­[tri­aqua­manganese(II)]–pyridine-2,6-di­carboxylic acid (1/2)

catena-Poly­[[di­aqua­lithium(I)]-μ-[9H-purine-2,6(1H,3H)-dionato-O²:N⁷]]

A cyanide-bridged bimetallic complex, [CrPr(CN)₆(C₃H₇NO)₄(H₂O)₃]·H₂O

[1,1,2,2-(CO)₄-1,2-μ-(CO)-4,11-(SMe₂)₂-closo-1,2-Co₂B₁₀H₈]

Bis{2,6-bis­[3-(2,4,6-tri­methylphenyl)pyrazol-1-yl-κN²]pyridine-κN}zinc(II) diperchlorate bis­(nitro­methane) solvate

Tetra­aquabis(3,5-di­carboxybenzoato-O)cobalt(II)

A donor–acceptor compound composed of a di­nuclear zinc(II) complex of a Robson macro­cycle with 8-methyl­quino­line

Hexa­kis­(1H-imidazole-κN³)­nickel(II) bis­[O,O′-diiso­propyl di­thio­phos­phate(1–)]

Solvent-free [μ-ferrocene-1,1′-diyl­bis­(di­phenyl­phosphine-P)]bis­[chlorogold(I)]

cis-Tetra­carbonylbis(tri­cyclo­hexyl­phosphine)molybdenum(0) and penta­carbonyl(tri­cyclo­hexylphos­phine)molybdenum(0)

Di-μ-hydroxo-bis­(diiso­propyl­gallium)–1,4,8,11-tetra­methyl-1,4,8,11-tetra­aza­cyclo­tetra­decane (1/1)

Cyclometallated compounds. XV.

N-(3-Chloro­phenyl)-α-phenyl­nitro­ne: association with benzoic acid through hydrogen bonding

1,2-Di­phenyl-2-(phenyldiazenyl)-2-tosylethanone, an example of a fungicide containing a sulfonyl group

Racemic dipeptide glycyl-DL-leucine at 120 K

13,13a-Di­hydro-13-meth­oxy-9-methyl-1-benzo­pyrano­[4,3-i]­dinaphtho­[2,1-c;1′,2′-f]-2,8-dioxa­bicyclo­[3.3.1]­nonane

A silaproline-containing dipeptide

2-Hydroxyphenyl 2-methylpyrazolo[1,5-a]pyrimidin-6-yl ketone

5,5-Di­methyl-3-(5-methyl-1H-pyrazol-3-ylamino)cyclohex-3-en-1-one

Weak and strong hydrogen-bonding patterns in the structure of 2,4-bis­(2-hy­droxy­benzoyl)-2,3-di­hydro-1H-pyrido­[2,1-b][1,3]­benzo­thia­zole

Hydrogen-bonded dimers in N-(2-nitro­phenyl­thio)­saccharin

Conformational preferences and supramolecular aggregation in 2-nitro­phenyl­thiol­ates: 2-nitro­phenyl-β-D-thio­galacto­pyran­oside

The surprising sp rotameric structure of 9-methyl-9-pivaloyl­fluorene

cis,cis,cis-Tetra­methyl 1,2,4,5-cyclo­hexane­tetra­carboxyl­ate

2,2′-Bipyridinium bis­(perchlorate)

α-Onocerin chloro­form hemisolvate

2-Amino-5-chloro-1,3-benzoxazol-3-ium 2-(3,4-di­chloro­phen­oxy)­acetate

(1R,2s,3S,6R,9S)-5,5,10,10-Tetra­chloro-2-methyltri­cyclo[7.2.0.0^3,6]undec-7-ene-4,11-dione

Ethyl 2-[N-(tert-butyl­oxy­carbonyl)-L-alanyl­amino]-4-methyl-1,3-thia­zole-5-carboxyl­ate reveals a trans orientation of the preceding amide N—H with respect to the thia­zole-ring sulfur

Two N-ortho-nitro­benzene­sulfonyl α,α-disubstituted amino acid adducts

trans-4-[4-(Di­methylamino)phenyl­imino­methyl]-N-phenylpyridinium hexa­fluorophosphate

4-Methyl-N-[2-(p-tolylsulfanyl)phenyl]benzene­sulfonamide

5-Methyl-2′-de­oxy-4′-thio-α-uridine (R)-S-oxide

A spiro-linked pyrene–naphtho­quinone

An NH₃⁺⋯phenyl interaction in L-phenyl­alanyl-L-valine

2,3-Bis(4-nitro­benzyl­thio)­maleo­nitrile

2,4-Di­bromo-3-meth­oxy-6-nitrobenz­aldeyde: effect of substituents on ring geometry

7-Nitro-1H-indazole, an inhibitor of nitric oxide synthase

The 1:1 adduct of Kemp's triacid with 2-amino­pyridine

(+)-Gibberellin C: hydrogen-bonding pattern of the monohydrate of a non-racemic pentacyclic diterpenoid

2,2,4,4-Tetra­methyl-1,5-di­phenyl-6,7,8-trioxa-3-thiabi­cyclo[3.2.1]­octane

Pyrazine-2,3-dicarboxamide

Low-temperature Na₄Ti₅O₁₂ from X-ray and neutron powder diffraction data

The crystal structure of low-temperature Na₄Ti₅O₁₂ has been determined and refined from X-ray and neutron powder diffraction data at 295 K. The O and Na atoms form a distorted close-packed structure, where Ti atoms occupy octahedral sites.

The pentacoordinate titanium complex [TiCl₂(NMe₂)₂(HNMe₂)]

Amido complexes of titanium are useful reagents in a variety of syntheses and as precursors for chemical vapor deposition of TiN. The title compound crystallizes with one mol­ecule in the asymmetric unit. The neutral complex shows an unusual fivefold coordination of the titanium centre.

The titanium–thiolate complex [Li(C₄H₈O)₄][Ti₂(SC₆H₅)₉]

The central structural motif of the [Ti₂(SC₆H₅)₉]⁻ anion features a face-sharing bi-octahedron. The charge is balanced by a [Li(C₄H₈O)₄]⁺ cation.

Di-μ-methoxo-bis­({N,N′-bis­[2-(3,5-di­methyl­pyrazol-1-yl)­ethyl]­amine-κ³N}copper(II)) bis­(hexa­fluoro­phosphate)

The title compound has a doubly methoxo-bridged centrosymmetric copper dimer cation involving two tridentate bis­(pyrazolyl)­amine ligands. The geometry of each Cu^II atom is a distorted square pyramid. The Cu⋯Cu distance is 3.058 (1) Å.

Bis(1,3-di­phenyl­propane-1,3-dionato-O,O′)(di­phenyl sulfoxide-O)dioxouranium(VI)

In the title complex, the U atom is surrounded by seven O atoms giving a distorted pentagonal bipyramidal geometry. The U—O_uranyl and U—O_dbm distances (dbm is 1,3-di­phenyl­propane-1,3-dionate) are in the ranges 1.760 (6)–1.776 (5) and 2.308 (4)–2.417 (4) Å, respectively, while the U—O_sulfoxide distance is 2.427 (4) Å.

Tetra­kis­(tri­phenyl­phosphine)silver(I) tetra­phenyl­borate aceto­nitrile solvate

In the title compound, both central Ag and B atoms lie on twofold axes and exhibit tetrahedral geometries. There seems to be no trigonal–tetrahedral disorder, as is prevalent in the analogous Au complex.

Bis­(di-μ-acetato-aqua{2-[N-ethyl-N-(2-hy­droxy-4-methyl­benzyl)­amino­methyl]-1-methyl­benz­imid­azole}­nickel)­nickel(II) tetra­hydrate

The previously unknown title compound is a centrosymmetric linear trinuclear nickel(II) complex, where the Ni atoms are in an octahedral coordination and the ligand heteroatoms act so as to model amino acid residues.

Bromo­dimethyl(N-methyl­pyrrolidin-2-one-O)­tin(IV)-di-μ-bromo-bromo­dimethyl­tin(IV)

The title compound contains two Sn atoms in the asymmetric unit, that complexed by NMP exhibiting an octahedral and the other showing a trigonal–bipyramidal geometry. The most important features are three different Sn—Br bond lengths at both Sn atoms.

Poly­[lead(II)-μ-4,4-bi­pyridine-N:N′-di-μ-bromo]

In the title complex, the Pb centre has a distorted octahedral coordination with four μ₂-Br ligands and two bridging 4,4-bi­pyridine (bipy) ligands in trans positions. The bipy group acts as a linear bifunctional bridge forming chains in the direction of the b axis. Pairs of bridging bromides join these into two-dimensional layers.

Chloro­tris­(2-methyl-2-phenyl­propyl)­tin(IV) at 150 K

The structure of the title compound at 150 K is essentially identical to that determined at room temperature, with the expected reduction in cell-axis length.

Aqua­nitro(α,β,γ,δ-tetra­phenyl­porphy­rinato)­cobalt(III) N,N-di­methyl­form­amide disolvate

In the title compound, a distorted octahedral Co^III complex shows an orientational disorder such that the positions of the nitro and aqua ligands are exchanged. As a result, the averaged structure has an inversion centre at the Co atom.

trans-Chloro­bis­(ethyl­enedi­amine-N,N′)­nitro­cobalt(III) nitrate

In the title compound, a distorted octahedral Co^III complex shows an orientational disorder such that the positions of the nitro and chloro ligands are exchanged with 84:16% occupancy. The O atoms of the nitrate ion are disordered over two sites.

trans-Chloro­bis­(ethyl­enedi­amine-N,N′)­nitro­cobalt(III) perchlorate

In the title compound, two independent Co^III complexes with a distorted octahedral coordination show an orientational disorder. As a result, the averaged structure has inversion centres at the Co atoms. The perchlorate O atoms are disordered over two sites.

Chloro(1-{3-[2-(di­phenyl­phos­phanyl-κP)­ethyl]-η⁶-benzyl}-3,5-di­methyl-1H-pyrazole-κN²)­ruthenium(II) tri­fluoro­methane­sulfonate

The structure of the title compound has been determined and shows structural parameters comparable to those of the previously reported 3,5-bis­(tri­fluoro­methyl)­pyrazole analogue.

A supramolecular cadmium(II) complex: (1,10-phenanthroline)[tris­(2-amino­ethyl)­amine]­cadmium(II) dinitrate hydrate

The title complex forms a three-dimensional network directed by alternating hydrogen-bonding and π–π interactions.

The centrosymmetric dimer of di­chloro­(tri­methyl­sil­oxy)­aluminium

The title mol­ecule is dimeric and the O atoms of the tri­methyl­siloxy groups bridge the two Al atoms to form a four-membered ring.

Tetra­bromo(2-methylpyridine-N)titanate(IV)

The title compound is the product of the addition reaction of TiBr₄ with 2-methyl­pyridine. It can be described as a slightly distorted trigonal bipyramid. The crystal structure is isomorphous with that of the tetra­chloro analogue.

1-(1,3-Di­thian-2-yl)-2-phenyl­ethanone

The title mol­ecule has approximate C_s symmetry. The di­thiane ring adopts a chair conformation with the acetyl substituent in an axial orientation. A weak intermolecular C—H⋯O hydrogen bond (H⋯O 2.39 Å) involves the H atom at the 2-position of the ring.

Furan­oeudesmane-B, a new eudesmane sesquiterpenoid from Myoporum bontioides

Myoporum bontioides is a folk medicinal plant from the northwest of China. The EtOH extract from the dried root of Myoporum bontioides was chromatographed to give furan­oeudesmane-B. The relative stereochemistry has been determined.

Terrein

A culture of the fungus Pestalotiopsis microspora provided the natural product terrein. The crystal structure, for a sample obtained from methanol solution, is dominated by intermolecular hydrogen bonds.

Lansoprazole, an antiulcerative drug

An intramolecular hydrogen bond between N atoms of the imidazole and pyridine moieties is responsible for the non-extended conformation of lansaprazole. Intermolecular N—H⋯O hydrogen bonding between imidazole and sulfinyl groups results in chains along the b axis.

Ethyl 2-benzyl-2-nitro-3-phenyl­propanoate

The title compound is the key synthetic intermediate in an efficient synthesis of di­benzyl­glycine, the α,α-disubstituted homologue of phenyl­alanine. It does not have its potential mirror symmetry in the crystal.

Rerefinement of deca­bromo­diphenyl ether from new area-detector data

Refinement of the title compound from 100 K CCD data yields physically reasonable anisotropic displacement parameters for the C atoms, and no anomalous endocyclic angles in the phenyl rings.

The peptide (Z)-Pro–Leuol

The structure of the C-terminal dipeptide of several naturally occurring peptaibols has been determined. Crystal packing interactions via intermolecular hydrogen bonds occur only in one direction, while in the other directions, contacts are established via van der Waals interactions.

4-Acetyl-5-methyl-2-phenyl-1,2-di­hydro-3H-pyrazol-3-one hydrate

The title compound is a versatile complexing agent for the solvent extraction of transition metal ions. The structure shows an intermolecular hydrogen bond between the imino N—H group of the ligand and a water mol­ecule, which stabilizes the 1,3-diketone form of the mol­ecule.

20-Hy­droxy­imino-5α-pregna-9(11),16-dien-3β-yl acetate and 17-oxo-5α-androst-9(11)-en-3β-yl acetate

In both title compounds, (I) and (II), respectively, the ester linkage in ring A is equatorial. The six-membered A and B rings have chair conformations, but ring C is a half-chair. The five-membered D ring adopts a 14α-envelope conformation. The A/B, B/C and C/D ring junctions are trans.

(–)-epi-Inosose-2

The structure of the title compound was determined to confirm the position of the keto group in the mol­ecule prepared enantioselectively by a bioconversion from myo-inositol. There are two independent mol­ecules showing similar geometry.

Ethyl 2-amino-4-phenyl-1,3-thia­zole-5-carboxyl­ate

The structure of the title compound comprises mol­ecules that form dimers via N—H⋯N hydrogen-bonding interactions and then construct the overall network through N—H⋯O associations. The dihedral angle between the phenyl and thia­zole rings is 42.41 (6)°.

Redetermination of 4-(phenyl)thio­semicarbazide

The structure of the title compound comprises twisted mol­ecules that associate via N—H⋯N and N—H⋯S hydrogen-bonding interactions. The dihedral angle between the phenyl ring and the five-membered thio­semicarbazide plane is 67.56 (5)°.

2-Chloro-3-(pyrrolidin-1-yl)-1,4-naphtho­quinone

The structure of the title compound comprises essentially planar mol­ecules which crystallize in a monoclinic lattice. C—H⋯O interactions exist to both naphtho­quinone O atoms and the Cl atom.

Tetragonal polymorphic modification of tetra­kis­(N,N-di­ethyl­dithio­carbam­ato-S,S′)­tellurium(IV)

The structure of a new polymorphic modification of the title compound was investigated at room temperature. The geometry of the mol­ecule is close to that found previously in the orthorhombic modification.

Tetra­ammonium benzene-1,2,4,5-tetra­carboxyl­ate tetrahydrate

The anions in the title compound are held together by regular hydrogen bonds from the carboxyl­ate O atoms to the ammonium cations and water mol­ecules, forming a three-dimensional network.

(S)-4-Benzyl-3-[(R)-4,4,4-tri­fluoro-3-(4-meth­oxy­phenyl)­butanoyl]-1,3-oxazolidin-2-one

The chiral centre with a CF₃ group adopts an R configuration. This provides information on the reaction mechanism for the synthesis.

Conjugation and hydrogen bonding in a curcumin analogue

A correlation between the position of the enol H atom and the conjugation in the title compound is indicated, together with information on the colour of the compound. Weak C—H⋯O interactions are suggested.

1H,1′H-2,2′-Bibenz­imidazole

In the title compound, all the atoms are close to being coplanar (r.m.s deviation 0.0098 Å) except for the imino H atoms. The mol­ecule forms a one-dimensional chain through intermolecular N—H⋯N hydrogen bonds.

2-(4-Acetyl-3,5-di­hydroxy-2-methyl­phen­oxy)-4,6-di­meth­oxy-3-methyl­benzoic acid

In the title compound, the benzene rings are nearly perpendicular to each other. The hydroxy group is involved in an intramolecular O—H⋯O hydrogen bond with the acetyl O atom and the COOH group forms hydrogen-bonded dimers.

A di­deoxy­dide­hydro­nucleoside derivative

The title compound crystallizes with two independent mol­ecules in the asymmetric unit, with conformations that differ primarily in the orientation of the acetyl group. The two conformers form A–B-type dimers via N—H⋯N hydrogen bonds.

Tris­[2-(benzoyl­amino)­ethyl]­amine

The title compound adopts a folded structure, forming a symmetrical cavity with an average depth of 7.3 Å and width of 4.3 Å. The folded structure is a result of one intramolecular N—H⋯O hydrogen bond. A linear chain motif along the c axis best describes the extended intermolecular N—H⋯O hydrogen bonding.

Bis(2-chloro-N-methyl­pyridinium) iodide triiodide

The title compound crystallizes with undulating layers of chains containing alternate iodide and triiodide anions formed from iodine and the heterocyclic iodide salt.