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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 β-benzyl dl-aspartate N-carb­oxy anhydride
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 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 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 bis­(2,2′-bi­pyridine-κ2N,N′)(3,5-di-tert-butyl-o-benzo­quinonato-κ2O,O′)ruthenium(II)
In the title compound, the RuII 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.

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.

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 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.

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.

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.

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 CrIII 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 9,20-dimethyl-1,8,12,19-tetra­aza­tetra­cyclo­[,7.013,18]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.

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 NiII atom. In the crystal, a three-dimensional network is sustained by C—H⋯π and π–π inter­actions.

[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.

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 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 R_{2}^{1}(6) and R_{1}^{2}(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.

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.

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 R_{2}^{2}(8) ring motif is formed in the Watson–Crick face via N—H⋯O and O—H⋯N hydrogen bonds.

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 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 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 solid solution Ba8.35Pb0.65(B3O6)6
The fundamental building units of Ba8.35Pb0.65(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.

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 HgII 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.

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)[R_{3}^{3}(11)] hydrogen-bonded network along [100].

New mixed aluminium–chromium diarsenate
The title compound structure consists of (Cr1/4/Al3/4)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 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.

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.

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 a CoII 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).