Crystal structures of isomeric 4-bromo-N-[(2-nitro­phen­yl)sulfon­yl]benzamide and 4-bromo-N-[(4-nitro­phen­yl)sulfon­yl]benzamide

The isomeric title compounds both display three-dimensional supra­molecular architectures arising from N—H⋯O, C—H⋯O, C—H⋯π and π–π inter­actions.

Crystal structure of a Co^II coordination polymer: catena-poly[[μ-aqua-bis­(μ-2-methyl­propano­ato)-κ²O:O′;κ²O:O-cobalt(II)] monohydrate]

The present paper describes the synthesis and crystal structure of a cobalt(II) isobutyrate dihydrate, based on a slightly distorted CoO₆ repeat unit comprising four bridging carboxyl­ate O-atom donors and two bridging water donors, giving one-dimensional polymeric chains with composition {[Co{(CH₃)₂CHCO₂}₂(H₂O)]·H₂O}_n. Hydrogen bonding through the water mol­ecules gives two-dimensional sheets lying parallel to (100).

Bis(μ-benzoato-κ²O:O′)bis­(benzoato-κO)octabutyldi-μ₃-oxido-tetra­tin(IV)

The asymmetric unit of [{Sn(C₄H₉)₂(C₆H₅COO)}₂O]₂ consists of two independent centrosymmetric half formula units. Both mol­ecules adopt the ladder structure typical for this class of dimeric tetra­organodistannoxane di­carboxyl­ates. A nearly linear very short C—H⋯O contact gives rise to a chain-like arrangement of mol­ecules in the [111] direction

Synthesis, resolution and crystal structures of two enanti­omeric rhodamine derivatives

The synthesis of rac-6′-bromo-3′-di­ethyl­amino-3H-spiro­[2-benzo­furan-1,9′-xanthen]-3-one and its resolution into separate enanti­omers is described. The structures of the racemate and of the individual enanti­omers were determined and showed differing degrees of folding of the xanthene portion, which were attributed primarily to packing inter­actions. The supra­molecular features of the three structures show significant differences.

Crystal structure of erioflorin isolated from Podanthus mitiqui (L.)

The structure of erioflorin, a germacrane sesquiterpene lactone isolated from Podanthus mitiqui, is reported and the stereochemical features established.

Ring-expansion synthesis and crystal structure of di­methyl 4-ethyl-1,4,5,6,7,8-hexa­hydro­azonino[5,6-b]indole-2,3-di­carboxyl­ate

The nine-membered azonino­indole ring in the title compound arose from a ring-expansion reaction. The title compound shows acetyl­cholinesterase and butyrylcholinesterase inhibition.

Synthesis and structure of the mercury chloride complex of 2,2′-(2-bromo-5-tert-butyl-1,3-phenyl­ene)bis­(1-methyl-1H-benzimidazole)

In the title mercury complex, the Hg^II atom is coordinated by two Cl atoms and by two N atoms from two 2,2′-(2-bromo-5-tert-butyl-1,3-phenyl­ene)bis­(1-methyl-1H-benzimidazole) ligands, which gives rise to a zigzag helical 1-D polymer propagating along the b-axis direction.

New mixed aluminium–chromium diarsenate

The title compound structure consists of (Cr_1/4/Al_3/4)O₆ octa­hedra and As₂O₇ diarsenate groups sharing corners to build up a three-dimensional anionic framework. The potassium cations are located in wide channels running along the c-axis direction.

Crystal structure of the solid solution Ba_8.35Pb_0.65(B₃O₆)₆

The fundamental building units of Ba_8.35Pb_0.65(B₃O₆)₆ are isolated planar B₃O₆ anionic groups, which are distributed layer upon layer perpendicular to [001], with (Pb/Ba) and Ba sites alternately located between the B₃O₆ sheets.

Crystal structure of catena-poly[silver(I)-μ-L-valinato-κ²N:O]

The reaction of Ag₂O with L-valine in a 1:2 molar ratio in water, followed by vapour diffusion, afforded polymeric N—Ag—O repeated units of the title silver(I) complex. It shows a weak Ag⋯Ag inter­action and hydrogen bonds between amino groups and carboxyl­ates.

Crystal structure of the monoclinic phase (phase IV) of bis­(tetra­methyl­ammonium) tetra­chlorido­cuprate(II)

The crystal structure of the low-temperature monoclinic phase of (Me₄N)₂[CuCl₄] was determined at 120 K. The asymmetric unit consists of a discrete tetra­hedral [CuCl₄]²⁻ anion and two crystallographically independent tetra­methyl­ammonium cations.

Crystal structure and hydrogen-bonding patterns in 5-fluoro­cytosinium picrate

In the crystal, the 5FC⁺ cation inter­acts with the PA⁻ anion through three-centre N—H⋯O hydrogen bonds, forming two conjoined rings having (6) and (6) motifs, and is extended by N—H⋯O hydrogen bonds and C—H⋯O inter­actions into a two-dimensional sheet structure lying parallel to (001). Also present in the crystal structure are weak C—F⋯π inter­actions.

Crystal structure of bis­(aceto­nitrile-κN)bis­(4-benzoyl­pyridine-κN)bis­(thio­cyanato-κN)cobalt(II)

The crystal structure of the title compound consists of discrete octa­hedral complexes, that are linked by inter­molecular C—H⋯O and C—H⋯S hydrogen bonding into layers.

Hydrogen-bonded co-crystal structure of benzoic acid and zwitterionic L-proline

Benzoic acid–pyrrolidin-1-ium-2-carboxyl­ate (1/1) is an example of the application of non-centrosymmetric co-crystallization for the growth of a crystal containing a typically centrosymmetric component in a chiral space group. It co-crystallizes in the space group P2₁2₁2₁ and contains benzoic acid and L-proline in equal proportions. The crystal structure exhibits chains of L-proline zwitterions capped by benzoic acid mol­ecules which form a C(5)[(11)] hydrogen-bonded network along [100].

Crystal structure of 1-methylimidazole 3-oxide monohydrate

1-Methylimidazole 3-N-oxide (NMI-O) crystallizes as a monohydrate, in the monoclinic space group P2₁ with Z′ = 2 (mol­ecules A and B). The imidazole rings display a planar geometry and are linked in the crystal structure into infinite zigzag strands of ⋯NMI-O(A)⋯OH₂⋯NMI-O(B)⋯OH₂⋯ units by O—H⋯O hydrogen bonds. These chains propagate along the b-axis direction of the unit cell.

Crystal structure of poly[[aqua­(μ-2,3-di­hydro­thieno[3,4-b][1,4]dioxine-5,7-di­carboxyl­ato-κ²O⁵:O⁷)[μ-di(pyridin-4-yl)sulfane-κ²N:N′]zinc] 0.26-hydrate]

The zinc cation in the structure has a N₂O₃ coordination set, arranged in a trigonal–bipyramidal configuration. The bridging mode of the organic ligands leads to the formation of a polymeric layer structure parallel to the ab plane.

Crystal structure and solvent-dependent behaviours of 3-amino-1,6-di­ethyl-2,5,7-tri­methyl-4,4-di­phenyl-3a,4a-di­aza-4-bora-s-indacene

3-Amino-1,6-diethyl-2,5,7-trimethyl-4,4-diphenyl-4-bora-3a,4a-di­aza-s-indacene displays solvent-dependent behaviour in both NMR and fluorescence spectroscopy.

Supra­molecular hydrogen-bonding patterns in a 1:1 co-crystal of the N(7)—H tautomeric form of N⁶-benzoyl­adenine with 4-hy­droxy­benzoic acid

The asymmetric unit of the title co-crystal contains one mol­ecule of N⁶-benzoyl­adenine (BA) and one mol­ecule of 4-hy­droxy­benzoic acid (HBA). The N⁶-benzoyl­adenine (BA) has an N(7)—H tautomeric form with non-protonated N-1 and N-3 atoms. This tautomeric form is stabilized by a typical intra­molecular N—H⋯O hydrogen bond on the Hoogsteen face of the purine ring. The primary robust (8) ring motif is formed in the Watson–Crick face via N—H⋯O and O—H⋯N hydrogen bonds.

Crystal structure of 9,20-di­methyl-1,8,12,19-tetra­aza­tetra­cyclo­[17.3.1.0^2,7.0^13,18]tri­cosane dihydrate from synchrotron X-ray data

The macrocyclic title compound crystallizes as a dihydrate with a 12-membered inner ring system. Hydrogen bonds involving the lattice water mol­ecules link the components into a three-dimensional network system.

[N′-(4-Dec­yloxy-2-oxido­benzyl­idene)-3-hy­droxy-2-naphtho­hydrazidato-κ³N,O,O′]di­methyl­tin(IV): crystal structure and Hirshfeld surface analysis

A highly distorted penta­coordinated C₂NO₂ geometry is observed for the Sn atom owing to a tridentate mode of coordination of the Schiff base ligand and the restricted bite angles it subtends. In the crystal, supra­molecular layers sustained by C—H⋯O, π–π, C—H⋯π(arene) and C—H⋯π(chelate ring) inter­actions are formed.

Bis{4-methylbenzyl 2-[4-(propan-2-yl)benzyl­idene]hydrazine­carbodi­thio­ato-κ²N²,S}nickel(II): crystal structure and Hirshfeld surface analysis

Two N,S-chelating hydrazinecarbodi­thio­ate ligands provide a trans-N₂S₂ donor set and a distorted square-planar geometry for the Ni^II atom. In the crystal, a three-dimensional network is sustained by C—H⋯π and π–π inter­actions.

Crystal structure of bis­[(oxalato-κ²O¹,O²)(1,4,8,11-tetra­aza­cyclo­tetra­decane-κ⁴N)chromium(III)] dichromate octa­hydrate from synchrotron X-ray data

The asymmetric unit of the title compound comprises of one complex cation, one half of a [Cr₂O₇]²⁻ anion and four water mol­ecules. The Cr^III ion has a distorted octa­hedral coordination by four N atoms of the cyclam ligand and one bidentate oxalate ligand in the cis positions; the conformation of the dichromate anion is staggered.

Crystal structure of 5-O-benzoyl-2,3-O-iso­propyl­idene-D-ribono-1,4-lactone

In the title compound, obtained from the acyl­ation reaction between 2,3-O-iso­propyl­idene-D-ribono-1,4-lactone and benzoyl chloride, the known absolute configuration for the lactone moiety of the ester substituent has been confirmed. The five-membered rings of the bicyclic lactone–dioxolane moiety both show envelope conformations and form a dihedral angle of 19.82 (7)° between the lactone ring and the benzene ring.

Crystal structure of 4,10-dimeth­oxy-13-methyl-6H,12H-6,12-epimino­dibenzo[b,f][1,5]dioxocine

The Schiff base mol­ecule is transformed into a substituted dibenzo­imino­[1,5]dioxocin compound featuring a folded butterfly-like conformation with a dihedral angle of 84.72 (7)° between the benzene rings.

Crystal structure of bis­(μ-3-nitro­benzoato)-κ³O,O′:O;κ³O:O,O′-bis­[bis­(3-cyano­pyridine-κN¹)(3-nitro­benzoato-κ²O,O′)cadmium]

In the title cadmium complex of 3-nitro­benzoate and 3-cyano­pyridine, binuclear centrosymmetric mol­ecules are present, with cadmium being surrounded in an N₂O₅ coordinaton set in a distorted penta­gonal–bipyramidal shape.

A new solvate of afatinib, a specific inhibitor of the ErbB family of tyrosine kinases

The water/aceto­nitrile solvent of afatinib exhibits pseudo-inversion symmetry. Exact inversion symmetry is broken by swapping of oxygen and CH₂ moieties of its tetra­hydro­furanyl substituents, which can be traced back to C—H⋯N and C—H⋯O inter­actions of the aceto­nitrile solvent mol­ecules with the tetra­hydro­furanyl units.

Structure of the mercury(II) mixed-halide (Br/Cl) complex of 2,2′-(5-tert-butyl-1,3-phenyl­ene)bis­(1-pentyl-1H-benzo[d]imidazole)

The structure of the mixed halide (Br/Cl) mercury complex of 2,2′-(5-tert-butyl-1,3-phenyl­ene)bis­(1-pentyl-1H-benzimidazole) is a one-dimensional helical polymer.

Bis(μ₂-N-methyl-N-phenyl­dithio­carbamato)-κ³S,S′:S;κ³S:S,S′-bis­[(N-methyl-N-phenyl­dithio­carbamato-κ²S,S′)cadmium]: crystal structure and Hirshfeld surface analysis

With both chelating and μ₂-tridentate di­thio­carbamate ligands, the structure of [Cd₂(C₈H₈NS₂)₄] is a centrosymmetric dimer. The packing features C—H⋯S and C—H⋯π inter­actions.

Silver(I) nitrate complexes of three tetra­kis-thio­ether-substituted pyrazine ligands: metal–organic chain, network and framework structures

The reaction of silver nitrate with the ligands 2,3,5,6-tetra­kis­[(methyl­sulfanyl)­meth­yl]pyrazine, 2,3,5,6-tetra­kis­[(phenyl­sulfanyl)­meth­yl]pyrazine and 2,3,5,6-tetra­kis­[(pyridin-2-yl­sulfanyl)­meth­yl]pyrazine, three tetra­kis-thio­ether-substituted pyrazine ligands, lead, respectively, to the formation of compounds with a metal–organic chain, a metal–organic network and a metal–organic framework structure.

Crystal structure of 6,7-dimeth­oxy-1-(4-nitro­phen­yl)quinolin-4(1H)-one: a mol­ecular scaffold for potential tubulin polymerization inhibitors

The single-crystal X-ray diffraction investigation of a substituted quinoline derivative, which may serve as a basis for the development of a family of cytotoxic agents, confirms the anti­cipated covalent structure with an unusual twisted conformation and reveals a densely packed mol­ecular lattice.

Crystal structure of β-benzyl DL-aspartate N-carb­oxyanhydride

In the title racemic compound, the benzyl ring is almost normal to the oxazolidine ring, with a dihedral angle of 80.11 (12)°. In the crystal, inversion dimers are formed between the L- and D-enanti­omers via pairs of N—H⋯O hydrogen bonds.

Crystal structures of three sterically congested disilanes

Three sterically congested silanes, namely 1,1,2,2-tetra­isopropyl-1,2-di­phenyl­disilane, 1,1,2,2-tetra­kis­(2-bromo­propan-2-yl)-1,2-di­phenyl­disilane and 1,2-di-tert-butyl-1,1,2,2-tetra­phenyl­disilane, show lengthening of the Si—Si and Si—C bonds as compared with disilanes with smaller substituents. The packing of the tetra­kis­(2-bromo­propan-2-yl) compound is partly organized by attractive Br⋯Br inter­actions.

Crystal structure of a photobiologically active brominated angular pyran­ocoumarin: bromo-hy­droxy-seselin

The title compound, is a brominated product of seselin [8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one], a photo biologically active compound.

Crystal structure of Li₃Ga(BO₃)₂

The title substance of lithium gallium borate, Li₃Ga(BO₃)₂, crystallizes in a triclinic cell and is isotypic with the aluminium analog. The structure is composed of lithium- and gallium-centered tetra­hedra and boron-centered triangles.

Crystal structure of (2,2′-bi­pyridine-κ²N,N′)bis­(3,5-di-tert-butyl-o-benzo­quinonato-κ²O,O′)ruthenium(II)

In the title compound, the Ru^II ion has a distorted octa­hedral RuN₂O₄ coordination environment defined by two 3,5-di-tert-butyl-o-benzosemi­quinone ligands and one 2,2′-bi­pyridine ligand. In the crystal, the compounds are linked by C—H⋯O and π–π stacking inter­actions, resulting in a layer structure.