forthcoming articles

The following articles are a selection of those recently accepted for publication in IUCr journals.

IUCrJ
Accepted 20 February 2017

High-resolution NMR in the native state


Accepted 14 February 2017

The structure of denisovite, a fibrous nanocrystalline polytypic disordered `very complex' silicate, studied by a synergistic multi-disciplinary approach employing methods of electron crystallography and X-ray powder diffraction

Denisovite is a rare mineral occurring as fibres typically 200–500 nm in diameter, always characterized by pervasive disorder. Combining X-ray powder diffraction, high-angle annular dark-field imaging and electron diffraction tomography, it was possible to determine the denisovite structure and describe its disorder and polytypism by order–disorder theory. The denisovite structure ranks among the top 1% of the most complex mineral structures known to date.

Accepted 13 February 2017

Crystallographic and SAXS studies of S-adenosyl-L-homocysteine hydrolase from Bradyrhizobium elkanii

Tetrameric S-adenosyl-L-homocysteine hydrolase from a nitrogen-fixing bacterium was crystallized in complexes with four different ligands. The crystal structures reveal that there is no simple correlation between the cargo molecule in the active site and the open/closed subunit conformation or the open/shut state of an active-site access gate.

Accepted 10 February 2017

Acemetacin Cocrystal Structures by Powder X-ray Diffraction

Acemetacin cocrystals were prepared by melt crystallization and their crystal structures determined by high resolution powder X-ray diffraction. The difficult to obtain single crystals for the acemetacin family is overcome by structure determination from powder data (SDPD).

Accepted 9 February 2017

Photoreduction and validation of haem–ligand intermediate states in protein crystals by in situ single-crystal spectroscopy and diffraction

Integrated structural biology can yield powerful synergies and maximize the biological information gained. Two examples are described of combining X-ray crystallography with single-crystal resonance Raman and UV–visible spectroscopies to study the functions of haem proteins.

Accepted 31 January 2017

Collaborative interactions to enhance gas binding energy in porous metal–organic frameworks

Metal–organic frameworks (MOFs) are potentially useful materials for hydrogen and methane storage. However, the weak interactions between the MOF host and gas guest molecules have limited their storage capacities at elevated temperatures. In this issue, Alkordi et al. [IUCrJ (2017), 4, https://doi.org/10.1107/S2052252516019060] illustrate an example of a porous MOF with a suitable pore size and unique pore surface for enhanced interaction with hydrogen molecules, providing the promise of further increasing the gas binding affinity through collaborative interactions.

Accepted 27 January 2017

Breakthrough in the high-pressure structures of Ba based on full exploitation of aperiodic symmetry

A breakthrough in the high-pressure structures of Ba based on a full exploitation of aperiodic symmetry is discussed in the general context of the `complex structures of simple metals'.

Accepted 9 January 2017

The mechanism behind the selection of two different cleavage sites in NAG-NAM polymers

The crystal structure of autolysin E, an N-acetylglucosaminidase from S. aureus, reveals the structural basis of the selection mechanism of muramidases and glucosaminidases for docking the two chemically equivalent, yet distinct in sequence, β-glycosidic bonds in NAG-NAM polymers.

Accepted 27 December 2016

Advances in mass spectrometry based strategies to study receptor tyrosine kinases

This review discusses advances in mass spectrometry-based strategies to investigate receptor tyrosine kinase signalling networks and activation dynamics.
Journal logoActa Crystallographica Section A
Acta Crystallographica
Section A
FOUNDATIONS AND ADVANCES

Accepted 1 February 2017

Symmetry Through the Eyes of the Old Masters


Accepted 30 January 2017

Edge 2-transitive trinodal polyhedra and 2-periodic tilings

All trinodal, edge-2-transitive polyhedra and 2-periodic tilings are described.

Accepted 18 January 2017

Non-crystallographic symmetry of liquid metal, flat crystallographic faults and polymorph transformation of the M7C3 carbide

To achieve a deep consideration and understanding of `in-depth treatments of microstructure - property relationships' the composition of microstructure classification having a mathematical foundation is especially important. Any one of 230 space groups describes a single infinite homogeneous defect-free crystal. That group cannot map the symmetry of microstructure which is determined by size and shape of finite crystal, a fragmentation of this crystal onto blocks, concretion of several crystals, and so on. For that, it is necessary the more general symmetry constructions, in our case these are constructions of projective geometry. In the present paper we made an attempt to formulate the mathematical symmetry (but not speculative) description of transformations of crystals with complex structures.

Accepted 18 January 2017

Monte Carlo simulation of an anharmonic Debye–Waller factor to the T4 order


Accepted 9 January 2017

X-ray Diffraction for Materials Research: From Fundamentals to Applications

Journal logoActa Crystallographica Section B
Acta Crystallographica
Section B
STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

Accepted 11 February 2017

Cyclic networks of halogen-bonding interactions in molecular self-assemblies: a theoretical N—X⋯N versus C—X⋯N investigation


Accepted 1 February 2017

Experimental investigation of halogen-bond hard–soft acid–base complementarity

Investigation of halogen-bond hard–soft acid–base complementarity in solution and solid-phases is presented.

Accepted 31 January 2017

Utilizing bifurcated halogen-bonding interactions with the uranyl oxo group in the assembly of a UO2–3-bromo-5-iodo­benzoic acid coordination polymer

The supramolecular assembly of a new crystalline uranyl 3-bromo-5-iodobenzoic acid coordination polymer displaying unique bifurcated halogen–oxo interactions is described, and the vibrational and luminescent spectroscopic manifestations thereof have been explored.

Accepted 29 January 2017

Temperature-induced reversible structural phase transition and X-ray diffuse scattering in 2-amino-3-nitro­pyridinium hydrogen sulfate

A novel polar material, C5H6N3O2(HSO4), was synthesized, and its structure in two phases was determined. The origin of the X-ray diffuse scattering in a high-temperature disordered phase is explained as a precursor effect of the long-range ordered low-temperature phase.

Accepted 27 January 2017

The evaluation of QM/MM-driven molecular docking combined with MM/GBSA calculations as a halogen-bond scoring strategy

The combination of Quantum mechanics/molecular mechanics-driven (QM/MM) docking with MM/GBSA (generalized-born/surface area) scoring was used to reproduce protein–ligand experimental geometries with halogen bonding. This combination outperformed the Glide SP and XP scoring functions, as well as the recently published approach of dedicated halogen bonding.

Accepted 23 January 2017

The impact of anion ordering on octahedra distortion and phase transitions in SrTaO2N and BaTaO2N

Anion (O/N) ordering was observed in BaTaO2N and SrTaO2N. A further Ta-O/N octahedra displacement (rotation about the c axis) distortion was observed in SrTaO2N.

Accepted 18 January 2017

1,3,5-Tri(iodoethynyl)-2,4,6-tri­fluoro­benzene: halogen-bonded frameworks and NMR spectroscopic analysis

Single-crystal X-ray diffraction structures are reported for a series of seven halogen-bonded cocrystals featuring 1,3,5-tri(iodoethynyl)-2,4,6-trifluorobenzene as the halogen-bond donor, and bromide ions (as ammonium or phosphonium salts) as the halogen-bond acceptors. Detailed NMR analyses (in solution and in the solid state) of this halogen-bond donor are also presented.

Accepted 6 January 2017

A potential Cu/V-organo­phosphonate platform for tailored void spaces via terpyridine mold casting

A potential Cu/V-organophosphonate platform for tailored void spaces via terpyridine mold casting

Accepted 30 December 2016

Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2

The incommensurately modulated twin structure of nyerereite Na0.82K0.18·2Ca(CO3)2 has been first determined and then compared with the modulated structure of γ-Na2CO3.

Accepted 20 December 2016

Minerals. Their Constitution and Origin. 2nd Edition. By Hans-Rudolf Wenk and Andrey Bulakh. Cambridge University Press, 2016. Pp. 672. Price GBP 44.99 (ISBN 9781107514041, paperback), GBP 99.99 (ISBN 9781107106260 hardcover)


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Journal logoActa Crystallographica Section C
Acta Crystallographica
Section C
STRUCTURAL CHEMISTRY

Accepted 17 February 2017

Three closely related 4,5,6,7-tetra­hydro-1H-pyrazolo­[4,3-c]pyridines: synthesis, mol­ecular conformations and hydrogen bonding in zero, one and two dimensions

Three closely related 3-aryl-4,5,6,7-tetra­hydro­pyrazolo­[4,3-c]pyridine derivatives exhibit two quite distinct mol­ecular conformations, and all three show differing patterns of inter­molecular hydrogen bonding.

Accepted 14 February 2017

Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)–tri­phenyl­phosphane complex based on trans-(±)-2,4,5-tris­(pyridin-2-yl)-2-imidazoline

The mononuclear copper(I) compound, [Cu(L)(P)2]PF6, where L is trans-(±)-2,4,5-tris­(pyridin-2-yl)-2-imidazoline and P is tri­phenyl­phosphane, shows inter­esting photophysical properties, which were evaluated experimentally and theoretically.

Accepted 29 January 2017

Syntheses and crystal structures of four new phos­pho­rus compounds: rac-(C6H5)P(O)(NHCH2C6H5)(NHC6H4-p-CH3), (C6H5)2P(O)[NHCH(CH3)(C2H5)], [S-(C6H5)CH(CH3)NH3][(C6H5)P(O){S-NHCH(CH3)(C6H5)}(O)] and [4-CH3-C6H4CH2NH3][(C6H5)2P(O)(O)]

The positive or negative charge-assisted N—H⋯O hydrogen bonds in two new phospho­rus-based salts are compared with the neutral hydrogen bonds in two neutral mol­ecules. The study was completed by considering analogous structures from the Cambridge Structural Database.
Journal logoActa Crystallographica Section D
Acta Crystallographica
Section D
STRUCTURAL BIOLOGY

Accepted 16 February 2017

Crystal structures of Hsp104 N-terminal domains from Saccharomyces cerevisiae and Candida albicans suggest the mechanism for Hsp104 functions to dissolve prions

we have determined the crystal structures of the Hsp104 NTDs from Saccharomyces cerevisiae (ScHsp104NTD) and Candida albicans (CaHsp104NTD) to high resolutions. The structures of ScHsp104NTD and CaHsp104NTD reveal that yeast Hsp104 NTD may utilize a conserved putative peptide-binding groove to interact with the misfolded polypeptides.

Accepted 14 February 2017

Biochemical and structural studies on Mycobacterium smegmatis MutT1, a sanitization enzyme with unusual modes of association

In eight of the nine crystal structures of MsMutT1 reported here, an arrangement is observed in which domain 1 of one molecule and domain 2 of a neighbouring molecule (trans domain 2) are brought into close proximity, with ligand-binding sites at the interface between the two domains. This and other structural observations, along with biochemical results, lead to a plausible proposal for the mechanism of action of the enzyme.

Accepted 9 February 2017

1.8 Å resolution crystal structure of the carbapenem intrinsic resistance protein CarF

The crystal structure of the carbapenem-resistance protein CarF has been determined at 1.8 Å resolution. CarF confers partial intrinsic resistance to the naturally occurring antibiotic 1-carbapen-2-em-3-carboxylic acid.

Accepted 9 February 2017

`Atomic resolution': a badly abused term in structural biology

The term `atomic resolution' is very often abused in presenting macromolecular structures.

Accepted 8 February 2017

Is dimerization a common feature in thioredoxins?: the case of thioredoxin from Litopenaeus vannamei

This study of shrimp thioredoxin sheds new light on the existence of monomer and dimer populations in solution. It is demonstrated that the Cys73 residue is essential for dimer formation and that the Cys73Ser mutant has the same activity as the wild type.

Accepted 8 February 2017

Crystal structures of human 3-hydroxyanthranilate 3,4-dioxygenase with native and non-native metals bound in the active site

Two structures of human 3-hydroxyanthranilate 3,4-dioxygenase, one with iron bound at the active site and one with zinc bound at the active site, are reported.

Accepted 21 January 2017

CheckMyMetal: a macromolecular metal-binding validation tool

The metal-site validation tool CheckMyMetal is described, with examples to follow.

Accepted 13 January 2017

The use of small-molecule structures to complement protein–ligand crystal structures in drug discovery

Small-molecule crystal structures are of tremendous value in understanding protein–ligand complexes, both individually and as a collection.

Accepted 13 January 2017

Dissecting random and systematic differences between noisy composite data sets

A multidimensional scaling analysis of pairwise correlation coefficients is presented which positions data sets in a sphere with unit radius of an abstract, low-dimensional space at radii inversely proportional to their levels of random error and at spherical angles related to their mutual systematic differences. This reduction in dimensionality can not only be used for classification purposes, but also to derive data-set relations on a continuous scale.

Accepted 12 January 2017

Data mining of iron(II) and iron(III) bond-valence parameters, and their relevance for macromolecular crystallography

Using all available metal-containing organic compound structures in the Cambridge Structural Database, a novel data-driven method to derive bond-valence R0 parameters was developed. While confirming almost all reference literature values, we observe two distinct populations of FeII—N and FeIII—N bonds, which are interpreted as low-spin and high-spin states of the coordinating iron. Based on the R0 parameters derived here, guidelines for the modeling of iron–ligand distances in macromolecular structures are suggested.

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Journal logoActa Crystallographica Section E
Acta Crystallographica
Section E
CRYSTALLOGRAPHIC COMMUNICATIONS

Accepted 20 February 2017

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

Accepted 20 February 2017

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.

Accepted 19 February 2017

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[(methyl­thio)­meth­yl]pyrazine, 2,3,5,6-tetra­kis­[(phenyl­thio)­meth­yl]pyrazine and 2,3,5,6-tetra­kis­[(pyridin-2-yl­thio)­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.

Accepted 16 February 2017

Crystal structure of bis­(μ-3-nitro­benzoato)-κ3O,O′:O3O:O,O′-bis­[bis­(3-cyano­pyridine-κN)(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.

Accepted 16 February 2017

Bis(μ2-N-methyl-N-phenyl­dithio­carbamato)-κ3S,S′:S3S: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.

Accepted 14 February 2017

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.

Accepted 11 February 2017

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.

Accepted 9 February 2017

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.
Journal logoActa Crystallographica Section F
Acta Crystallographica
Section F
STRUCTURAL BIOLOGY COMMUNICATIONS

Accepted 16 February 2017

The hidden treasure in your data: phasing with unexpected weak anomalous scatterers from routine data sets

Weak anomalous signals from serendipitously acquired surface-bound Ca atoms/native S atoms from routine data sets, not optimized for SAD phasing, were used to successfully phase protein structures.

Accepted 15 February 2017

New molecular packing in a crystal of pseudoazurin from Alcaligenes faecalis: a double-helical arrangement of blue copper

A new molecular packing of pseudoazurin from A. faecalis shows a right-handed double helix composed of blue copper sites.

Accepted 13 February 2017

Similarities in the structure of the transcriptional repressor AmtR in two different space groups suggest a model for the interaction with GlnK

The structure of ligand-free and DNA-unbound AmtR, a TetR-type global nitrogen regulator from C. glutamicum, was solved at 2.1 Å resolution in space group P21212 with six molecules in the asymmetric unit. A structure comparison with the previously solved structure of AmtR in a trigonal crystal system suggests a 6:6 stoichiometric association of three AmtR dimers with two trimeric GlnK complexes that prevents AmtR from binding to DNA and induces gene transcription.

Accepted 8 February 2017

Proteolysis of truncated hemolysin A yields a stable dimerization interface

Structural analysis of two variant forms of truncated hemolysin A reveals additional proteolysis of the C-terminal 31 amino acids under high-salt crystallization conditions. This structural plasticity may support the implementation of stably exposed, on-edge β-strands during template-assisted folding.

Accepted 8 February 2017

Crystallization of FcpA from Leptospira, a novel flagellar protein that is essential for pathogenesis

FcpA from Leptospira interrogans, which is essential for pathogenesis, was crystallized but proved to be recalcitrant to X-ray diffraction studies. The orthologue from the saprophyte L. biflexa allowed three different crystal forms to be obtained that were suitable for crystallographic studies.

Accepted 7 February 2017

The hyperthermophilic cysta­thionine γ-synthase from the aerobic crenarchaeon Sulfolobus tokodaii: expression, purification, crystallization and structural insights

Cystathionine γ-synthase, a pyridoxal 5′-phosphate (PLP)-dependent enzyme from the thermoacidophilic archaeon S. tokodaii, was crystallized under three conditions. The structural data suggested that the orientations of the PLP cofactor and the active-site residues differed among the three forms, which might be key to the activity of the enzyme under extreme conditions.

Accepted 6 February 2017

The crystal structure of mouse LC3B in complex with the FYCO1 LIR reveals the importance of the flanking region of the LIR motif

FYCO1 mediates microtubule plus-end-directed autophagosome transport by interacting with LC3. Here, the crystal structure of mouse LC3B in complex with the FYCO1 LC3-interacting region (LIR) motif peptide was determined.

Accepted 31 January 2017

Crystal structure of full-length Zika virus NS5 protein reveals a conformation similar to Japanese encephalitis virus NS5

The recent epidemic of Zika virus (ZIKV) has created a major global health concern. Here, the crystal structure of the full-length ZIKV NS5 protein at 3.05 Å resolution is presented to facilitate the structure-based design of antiviral agents against ZIKV.

Accepted 26 January 2017

Crystal structure of the type IV secretion system component CagX from Helicobacter pylori

The structure of the C-terminal domain of CagX is presented and structural comparisons with TraO, its homologue from another bacterial T4S system, reveal distinct and conserved features.
Journal logoJournal of Applied Crystallography Journal of Applied
Crystallography

Accepted 13 February 2017

A quick convergent-beam laboratory X-ray reflectometer using a simultaneous multiple-angle dispersive geometry

An X-ray reflectometer using a laboratory X-ray source that can measure the specular X-ray reflectivity curve with a time resolution of 10 s or less was developed. Low reflectivities can be measured accurately because the background can be subtracted from the signal.

Accepted 13 February 2017

X-ray investigation of strained epitaxial layer systems by reflections in skew geometry

The ability and technical requirements for a complex characterization of strained epitaxial layer systems by using reflections in skew geometry is discussed on four examples of SiGe/Si(001) structures.

Accepted 11 February 2017

SAXS Analysis of Single- and Multi-Core Iron Oxide Magnetic Nanoparticles


Accepted 11 February 2017

Rod-like particles growing in sol-gel processing of 1:1 molar mixtures of 3-glycidoxypropyl­tri­meth­oxy­silane and tetra­eth­oxy­silane

Rod-like particles with constant radius and variable length grow at the firstly stages of aggregation in the sol-gel processing of 1:1 molar mixtures of 3-glycidoxypropyl­tri­meth­oxy­silane and tetra­eth­oxy­silane. Larger aggregates with higher dimensionality formed by rod-like subunits grow at more advanced degrees of aggregation.

Accepted 23 January 2017

New functions and graphical user interface attached to powder indexing software CONOGRAPH

A powder indexing software, CONOGRAPH, as an integrated system is reported.

Accepted 23 January 2017

Three-dimensional texture visualization approaches: theoretical analysis and examples


Accepted 18 January 2017

Simulations and experimental demonstrations of encoding for X-ray coherent scattering

Examples of encoding for X-ray diffraction experiments are presented. The encoding was shown to recover critical information from the experiments.

Accepted 17 January 2017

Neutron filter efficiency of beryllium and magnesium fluorides

First-principles calculations are used to study the vibrational properties of MgF2 and BeF2. The calculated phonon densities of states are used to study the thermal neutron inelastic scattering cross sections as a function of neutron incident energy and temperature. Comparisons of neutron filter efficiencies and neutron transmissions through both materials are reported.

Accepted 16 January 2017

Nanoscale characterization of bis­muth telluride epitaxial layers by advanced X-ray analysis

Methods to implement nanostructured models for dynamic simulation of X-ray diffraction in non-periodic layered materials with large d spacing are described, and applied to study the case of bismuth telluride epitaxial films grown on barium difluoride (111) substrates.

Accepted 14 January 2017

Crystal structure of fractionally crystallized waxes isolated from crude oil

A petroleum wax has been extracted from an Indian crude oil and crystallized into two fractions, depending on its solubility in methyl isobutyl ketone–toluene at 298 and 313 K. The crystalline nature of the fractionated waxes has been determined by X-ray diffraction.

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Journal logoJournal of Synchrotron Radiation Journal of
Synchrotron Radiation

Accepted 6 February 2017

Effects of organic ligands on Pb absorption and speciation changes in Arabidopsis as determined by micro X-ray fluorescence and X-ray absorption near-edge structure analysis

A comparative study of the effects of organic and inorganic Pb on Pb localization and speciation in plants was performed using synchrotron radiation micro X-ray fluorescence and X-ray absorption near-edge structure. The results indicate that low-molecular-weight organo-Pb complexes inhibit primary root growth and lateral root development and are also more likely to be stopped in root hairs to protect the plant from Pb toxicity.

Accepted 6 February 2017

Respiratory-gated KES imaging of a rat model of acute lung injury at the Canadian Light Source

A KES imaging approach for respiratory-gated lung imaging using iodine and xenon contrast agents in a rodent model.

Accepted 6 February 2017

XDesign: an open-source software package for designing X-ray imaging phantoms and experiments

A new framework for comprehensive simulation of X-ray computed tomography and tomography quality assessment is described.

Accepted 1 February 2017

Point focusing with flat and wedged crossed multilayer Laue lenses


Accepted 2 December 2016

Study on the reflectivity properties of spherically bent analyser crystals. Corrigendum

Journal logoIUCrData
IUCrData

Accepted 20 February 2017

trans-Bis[N-{2-[2-(5-methyl-1H-pyrazol-3-yl]acetamido]­phen­yl}benzamide-κ2N,O]bis­(perchlorato-κO)copper(II)

The copper ion in the title complex adopts an axially elongated octa­hedral coordination geometry with the two bidentate organic ligands in equatorial positions and the two monodentate perchlorate ions in axial sites. Inter­molecular N—H⋯O and C—H⋯O hydrogen bonds lead to the formation of layers parallel to (101).

Accepted 19 February 2017

5-(Benzo[d][1,3]dioxol-5-ylmeth­yl)-3-(4-(pyridin-2-yl)phen­yl)-4,5-di­hydro­isoxazole

In the title compound, the benzodioxole and di­hydro­isoxazole units are bridged by a methyl­ene group. The di­hydro­isoxazole ring is syn-clinal with respect to the benzodioxole, while the pyridine is anti-periplanar to the adjacent benzene ring.

Accepted 18 February 2017

N-(5-(Di­phenyl­amino)­penta-2,4-diyn-1-yl)benzamide

The title compound is a di­acetyl­ene derivative. In the crystal, the mol­ecules are linked by C—H⋯π inter­actions, forming centrosymmetric dimers.

Accepted 17 February 2017

1,4-Bis(1H-1,2,4-triazol-1-yl)benzene

The complete mol­ecule of 1,4-bis­(1H-1,2,4-triazol-1-yl)benzene is generated by inversion symmetry.

Accepted 17 February 2017

Cannabidiol revisited

A high-quality structure determination of cannabidiol was possible using the rather uncommon Cu Kβ wavelength radiation, and confirmed the absolute structure to be R,R.

Accepted 17 February 2017

3-Hy­droxy-2-[(4-hy­droxy­benz­yl)aza­nium­yl]propano­ate monohydrate

The title compound crystallizes as a hydrated zwiterion.

Accepted 17 February 2017

N-[(3aR*,3bS*)-1,3b,7,7-Tetra­methyl-3,3b,4,5,6,7,7a,7b-octa­hydro-3aH-cyclo­penta­[3,4]cyclo­buta[1,2]benzen-3a-yl]acetamide

The title compound is built up from a four-membered ring to which a six- and a five-membered ring are fused. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds, forming chains propagating along the b-axis direction.

Accepted 17 February 2017

(Z)-4,6-Di­chloro-N-(4-chloro­phen­yl)quinoline-3-carbimidoyl chloride

In the title imidoyl chloride, the dihedral angle between the 4,6-di­chloro­quinoline ring system and the 3-chloro­phenyl ring is 18.20 (4)°.

Accepted 16 February 2017

1,4-Di­methyl­pyridinium iodide

The title organic salt, synthesized by methyl­ating 4-picoline with methyl iodide, crystallized with three independent 1,4-di­methyl­pyridinium cations and three independent iodide anions in the asymmetric unit.

Accepted 14 February 2017

(1S,2R,8R)-11-Amino-2,2-di­chloro-3,7,7,10-tetra­methyl­tri­cyclo­[6.4.0.01,3]dodec-10-en-9-one

In the crystal, the asymmetric unit contains two independent mol­ecules with an almost identical conformation.

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