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Journal logoCRYSTALLOGRAPHIC
COMMUNICATIONS
ISSN: 2056-9890

March 2017 issue

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Cover illustration: The drug afatinib is a specific inhibitor of the ErbB family of tyrosine kinases, and this report describes a new solvate. The structure has crystallographic interest in that two afatinib molecules are found the asymmetric unit, along with other species. The API molecules are related across a pseudo centre of symmetry but this is broken down by the location of the oxygen atom and CH2 moieties in the outer tetrahydrofuranyl substituent, an observation correlated with specific C-H...N and C-H...O interactions in the crystal involving the acetonitrile solvent. See: Zeller, Araujo, Parker, Singh Rai & Byrn [Acta Cryst. (2017). E73, 417-422].

research communications


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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.

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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).

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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

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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.

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

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

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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].

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

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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.

Research communications

The first papers in this new format were published in July 2014. Research communications are longer papers with new text sections designed to help authors bring out the science behind their structure determinations. Figures are included in the published paper and, for the first time in Acta E, individual reports are not limited to single structure determinations. The Research communications format will make Acta E the natural home for structure determinations with interesting science to report.

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Acta E is now included in the Thomson Reuters Emerging Sources Citation Index.

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