bluuebunny/crossref_metadata_2025 huggingface dataset:
Landscape structure and management alter the outcome of a pesticide ERA: evaluating impacts of endocrine disruption using the ALMaSS European Brown Hare model
Authors: Topping Chris J. , Dalby Lars , Skov Flemming
Published: September 2015

There is a gradual change towards explicitly considering landscapes in regulatory risk assessment. To realise the objective of developing representative scenarios for risk assessment it is necessary to know how detailed a landscape representation is needed to generate a realistic risk assessment, and indeed how to generate such landscapes. This paper evaluates the contribution of landscape and farming components to a model based risk assessment of a fictitious endocrine disruptor on hares. In addition, we present methods and code examples for generation of landscape structures and farming simulation from data collected primarily for EU agricultural subsidy support and GIS map data.

Ten different Danish landscapes were generated and the ERA carried out for each landscape using two different assumed toxicities. The results showed negative impacts in all cases, but the extent and form in terms of impacts on abundance or occupancy differed greatly between landscapes. A meta-model was created, predicting impact from landscape and farming characteristics. Scenarios based on all combinations of farming and landscape for five landscapes representing extreme and middle impacts were created. The meta-models developed from the 10 real landscapes failed to predict impacts for these 25 scenarios. Landscape, farming, and the emergent density of hares all influenced the results of the risk assessment considerably.

The study indicates that prediction of a reasonable worst case scenario is difficult from structural, farming or population metrics; rather the emergent properties generated from interactions between landscape, management and ecology are needed. Meta-modelling may also fail to predict impacts, even when restricting inputs to combinations of those used to create the model. Future ERA may therefore need to make use of multiple scenarios representing a wide range of conditions to avoid locally unacceptable risks. This approach could now be feasible Europe wide given the landscape generation methods presented.
Rolling the Dice Twice: Evolving Reconstructed Ancient Proteins in Extant Organisms
Authors: Kacar Betul
Published: September 2015

Scientists have access to artifacts of evolutionary history (namely, the fossil record and genomic sequences of living organisms) but they have limited means with which to infer the exact evolutionary events that occurred to produce today’s living world. An intriguing question to arise from this historical limitation is whether the evolutionary paths of organisms are dominated by internal or external controlled processes (i.e., Life as a factory) or whether they are inherently random and subject to completely different outcomes if repeated under identical conditions (i.e., Life as a casino parlor). Two experimental approaches, ancestral sequence reconstruction and experimental evolution with microorganisms, can be used to recapitulate ancient adaptive pathways and provide valuable insights into the mutational steps that constitute an organism’s genetic heritage. Ancestral sequence reconstruction follows a backwards-from-present-day strategy in which various ancestral forms of a modern gene or protein are reconstructed and then studied mechanistically. Experimental evolution, by contrast, follows a forward-from-present day strategy in which microbial populations are evolved in the laboratory under defined conditions in which their evolutionary paths may be closely monitored. Here I describe a novel hybrid of these two methods, in which synthetic components constructed from inferred ancestral gene or protein sequences are placed into the genomes of modern organisms that are then experimentally evolved. Through this system, we aim to establish the comparative study of ancient phenotypes as a novel, statistically rigorous methodology with which to explore the respective impacts of biophysics and chance in evolution within the scope of the Extended Synthesis.
Conversion of Genomic DNA to Proxy Constructs Suitable for Accurate Nanopore Sequencing
Authors: Tsavachidou Dimitra
Published: September 2015

Nanopore sequencing at single-base resolution is challenging. There are developing technologies to convert DNA molecules to expanded constructs. Such constructs can be sequenced by nanopores in place of the original DNA molecules. We present a novel method for converting genomic DNA to expanded constructs (“proxies”) with 99.67% accuracy. Our method “reads” each base in each DNA fragment and appends an oligonucleotide to the DNA fragment after each base “reading”. Each appended oligonucleotide represents a specific base type, so that the proxy construct consisting of all the appended oligonucleotides faithfully represents the original DNA sequence. We generated proxies for genomic DNA and confirmed the identities of both the proxies and their corresponding original DNA sequences by performing sequencing using Ion Torrent sequencer.

Conversion to proxies had only 0.33% raw error rate. Errors were: 93.96% deletions, 5.29% insertions, and 0.74% substitutions. The longest sequenced proxy was 170 bases, corresponding to a 17-base original DNA sequence. The short length of the detected proxies reflected restrictions imposed by Ion Torrent’s short reads and was not caused by limitations of our method. The consensus sequence built by using proxies alone (average length: 120 bases; corresponding to original sequences with average length 12 bases) covered 55% of the reference genome with 100% accuracy, and outperformed the Ion Torrent sequencing of the corresponding original DNA fragments in terms of accuracy, coverage and number of aligned sequences. Data and other materials can be found athttp://www.vastogen.com/data.html. This proof-of-concept experiment demonstrates highly accurate proxy construction at the whole genome level. To our knowledge, this is the first demonstrated construction of expanded versions of DNA at the whole genome level.
Characterizing transverse coherence of an ultra-intense focused X-ray free-electron laser by an extended Young's experiment
Authors: Inoue Ichiro , Tono Kensuke , Joti Yasumasa , Kameshima Takashi , Ogawa Kanade , Shinohara Yuya , Amemiya Yoshiyuki , Yabashi Makina
Published: September 2015

Characterization of transverse coherence is one of the most critical themes for advanced X-ray sources and their applications in many fields of science. However, for hard X-ray free-electron laser (XFEL) sources there is very little knowledge available on their transverse coherence characteristics, despite their extreme importance. This is because the unique characteristics of the sources, such as the ultra-intense nature of XFEL radiation and the shot-by-shot fluctuations in the intensity distribution, make it difficult to apply conventional techniques. Here, an extended Young's interference experiment using a stream of bimodal gold particles is shown to achieve a direct measurement of the modulus of the complex degree of coherence of XFEL pulses. The use of interference patterns from two differently sized particles enables analysis of the transverse coherence on a single-shot basis withouta prioriknowledge of the instantaneous intensity ratio at the particles. For a focused X-ray spot as small as 1.8 µm (horizontal) × 1.3 µm (vertical) with an ultrahigh intensity that exceeds 1018 W cm−2from the SPring-8 Ångstrom Compact free-electron LAser (SACLA), the coherence lengths were estimated to be 1.7 ± 0.2 µm (horizontal) and 1.3 ± 0.1 µm (vertical). The ratios between the coherence lengths and the focused beam sizes are almost the same in the horizontal and vertical directions, indicating that the transverse coherence properties of unfocused XFEL pulses are isotropic. The experiment presented here enables measurements free from radiation damage and will be readily applicable to the analysis of the transverse coherence of ultra-intense nanometre-sized focused XFEL beams.
Crystal structure of 1,3-dicyclohexyl-1-[3-(pyren-1-yl)propanoyl]urea
Authors: González-Juárez Edgar , Güizado-Rodríguez Marisol , Barba Victor , Tlahuext Hugo
Published: September 2015

In the title compound, C33H38N2O2, each of the cyclohexyl rings adopts a chair conformation. The two planes involving carbonyl groups, C—(C=O)—N and N—(C=O)—N, are oriented at a dihedral angle of 62.28 (10)°. In the crystal, two neighboring molecules are linked by a pair of N—H...O interactions, generating an inversion dimer. The dimers are interconnected by C—H...O hydrogen bonds into a supramolecular chain along thea-axis direction.
Crystal structure of 2-cyano-1-methylpyridinium tetrafluoroborate
Authors: Vaccaro Francesca A. , Koplitz Lynn V. , Mague Joel T.
Published: September 2015

The asymmetric unit of the title salt, C7H7N2+·BF4−, comprises two independent but nearly identical formula units. The solid-state structure comprises corrugated layers of cations and anions, formed by C—H...F hydrogen bonding, that are approximately parallel to (010). Further C—H...F hydrogen bonding consolidates the three-dimensional architecture. The sample was refined as a two-component non-merohedral twin.
A monoclinic polymorph of 4-(2H-1,3-benzodioxol-5-yl)-1-(4-methylphenyl)-1H-pyrazol-5-amine
Authors: Jotani Mukesh M. , Gajera Nilesh N. , Patel Mukesh C. , Sung Herman H. Y. , Tiekink Edward R. T.
Published: September 2015

The title compound, C17H15N3O2, is a monoclinic polymorph (P21/cwithZ′ = 1) of the previously reported triclinic (P-1 withZ′ = 2) form [Gajeraet al.(2013).Acta Cryst.E69, o736–o737]. The molecule in the monoclinic polymorph features a central pyrazolyl ring with an N-boundp-tolyl group and a C-bound 1,3-benzodioxolyl fused-ring system on either side of the C atom bearing the amino group. The dihedral angles between the central ring and the N- and C-bound rings are 50.06 (5) and 27.27 (5)°, respectively. The angle between the pendent rings is 77.31 (4)°, indicating the molecule has a twisted conformation. The five-membered dioxolyl ring has an envelope conformation with the methylene C atom being the flap. The relative disposition of the amino and dioxolyl substituents issyn. One of the independent molecules in the triclinic form has a similarsyndisposition but the other has anantiarrangement of these substituents. In the crystal structure of the monoclinic form, molecules assemble into supramolecular helical chainsviaamino–pyrazolyl N—H...N hydrogen bonds. These are linked into layersviaC—H...π interactions, and layers stack along theaaxis with no specific interactions between them.
Crystal structures of 1-bromo-3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)benzene 0.15-hydrate and 3,5-bis(4,4-dimethyl-1,3-oxazolin-2-yl)-1-iodobenzene
Authors: Stein Timo , Hoffmann Frank , Fröba Michael
Published: September 2015

The bromo and iodo derivatives of ameta-bis(1,3-oxazolin-2-yl)-substituted benzene, C16H19BrN2O2·0.15H2O (1) and C16H19IN2O2(2), have been prepared and studied in terms of their molecular and crystal structures. While the former crystallizes as a sub-hydrate, with 0.15 formula units of water and shows an almost all-planar arrangement of the three ring systems, the latter crystallizes solvate-free with the flanking heterocycles twisted considerably with respect to the central arene. Non-covalent contacts include parallel-displaced π–π interactions and (non-classical) hydrogen bonding for both (1) and (2), as well as relatively short I...N contacts for (2).
Crystal structure of [4-(chloromethyl)phenyl](4-hydroxypiperidin-1-yl)methanone
Authors: Revathi B. K. , Reuben Jonathan D. , Kalai Sevi K. , Dhanalakshmi K. , Usha G.
Published: September 2015

The title compound, C13H16ClNO2, crystallized with two independent molecules in the asymmetric unit (AandB). The piperidinol ring in moleculeBis disordered over two positions with a site occupancy ratio of 0.667 (5):0.333 (5). In both molecules these rings have a chair conformation, including the minor component in moleculeB. Their mean planes are inclined to the benzene ring by 45.57 (13)° in moleculeA, and by 50.5 (4)° for the major component of the piperidine ring in moleculeB. In the crystal, the individual molecules are linked by O—H...O hydrogen bonds, forming chains ofAandBmolecules along the [100] direction. The chains are interlinked by C—H...O hydrogen bonds, forming ribbons.
Comparison crystal structure conformations of two structurally related biphenyl analogues: 4,4′-bis[3-(pyrrolidin-1-yl)prop-1-yn-1-yl]-1,1′-biphenyl and 4,4′-bis{3-[(S)-2-methylpyrrolidin-1-yl]prop-1-yn-1-yl}-1,1′-biphenyl
Authors: Wan Anqi , Penthala Narsimha Reddy , Fifer E. Kim , Parkin Sean , Crooks Peter A.
Published: September 2015

The title compounds, C26H28N2, (I), and C28H32N2, (II), were designed based on the structure of the potent α9α10 nicotinic acetylcholine receptor antagonist ZZ161C {1,1′-[[1,1′-biphenyl]-4,4′-diylbis(prop-2-yne-3,1-diyl)]bis(3,4-dimethylpyridin-1-ium) bromide}. In order to improve the druglikeness properties of ZZ161C for potential oral administration, the title compounds (I) and (II) were prepared by coupling 4,4′-bis(3-bromoprop-1-yn-1-yl)-1,1′-biphenyl with pyrrolidine, (I), and (S)-2-methylpyrrolidine, (II), respectively, in acetonitrile at room temperature. The asymmetric unit of (I) contains two half molecules that each sit on sites of crystallographic inversion. As a result, the biphenyl ring systems in compound (I) are coplanar. The biphenyl ring system in compound (II), however, has a dihedral angle of 28.76 (11)°. In (I), the two independent molecules differ in the orientation of the pyrrolidine ring (the nitrogen lone pair points towards the biphenyl rings in one molecule, but away from the rings in the other). The torsion angles about the ethynyl groups between the planes of the phenyl rings and the pyrrolidine ringNatoms are 84.15 (10) and −152.89 (10)°. In compound (II), the corresponding torsion angles are 122.0 (3) and 167.0 (3)°, with the nitrogen lone pairs at both ends of the molecule directed away from the central biphenyl rings.
Crystal structure of 1′-ethylspiro[chroman-4,4′-imidazolidine]-2′,5′-dione: a hydantoine derivative
Authors: Benaka Prasad S. B. , Naveen S. , Madaiah M. , Lokanath N. K. , Warad Ismail , Abdoh Muneer
Published: September 2015

The title compound, C13H13N2O3, a hydantoin derivative, crystallized with two molecules (AandB) in an asymmetric unit. In moleculeA, the imidazolidine ring is twisted about the C—N bond involving the spiro C atom, while in moleculeBthis ring is flat (r.m.s. deviation = 0.010 Å). The pyran rings in both molecules have distorted half-chair conformations. The mean plane of the imidazolidine ring is inclined to the aromatic ring of the chroman unit by 79.71 (11)° in moleculeAand 82.83 (12)° in moleculeB. In the crystal, pairs of N—H...O hydrogen bonds link the individual molecules to formA–AandB–Binversion dimers. The dimers are linkedviaN—H...O and C—H...O hydrogen bonds, forming sheets lying parallel to thebcplane,viz.(011). Within the sheets, theAandBmolecules are linked by C—H...π interactions.
Crystal structure of ethyl 5-acetyl-2-{[(dimethylamino)methylidene]amino}-4-methylthiophene-3-carboxylate
Authors: Prasad N. L. , Krishnamurthy M. S. , Nagarajaiah H. , Begum Noor Shahina
Published: September 2015

In the title thiophene derivative, C13H18N2O3S, the dihedral angles between the thiophene ring and the [(dimethylamino)methylidene]amino side chain (r.m.s. deviation = 0.009 Å) and the –CO2ester group are 3.01 (16) and 59.9 (3)°, respectively. In the crystal, inversion dimers linked by pairs of C—H...O hydrogen bonds generateR22(16) loops. The dimers are linked by another weak C—H...O interaction, forming chains along [001]. In addition, weak C—H...π interactions are observed, which link the chains into (001) layers.
Crystal structure of 2-acetyl-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3,7-dimethyl-5H-thiazolo[3,2-a]pyrimidin-8-ium chloride
Authors: Prasad N. L. , Krishnamurthy M. S. , Begum Noor Shahina
Published: September 2015

The title molecular salt, C21H25N2O5S+·Cl−, crystallizes with two ion pairs in the asymmetric unit. The cations have similar conformations (r.m.s. overlay fit = 0.40 Å), with one of them showing disorder of the terminal methyl group of the ester in a 0.72 (2):0.28 (2) ratio. In the first cation, the 3,4-dimethoxy-substituted phenyl ring subtends a dihedral angle of 88.38 (7)° with the pyrimidine ring and 6.79 (8)° with the thiazole ring. The equivalent data for the second cation are 89.97 (3) and 6.42 (7)°, respectively. The pyrimidine ring adopts a sofa conformation in each cation. In the crystal, the components are linked by N—H...Cl hydrogen bonds, generating isolated ion pairs. The ion pairs are are linked by C—H...O interactions, generating a three-dimensional network. In addition, a weak C—H...π interaction is observed.
Crystal structure of ammonium (3,5-dichlorophenoxy)acetate hemihydrate
Authors: Smith Graham
Published: September 2015

In the structure of the title hydrated salt, NH4+·C8H5Cl2O3−·0.5H2O, where the anion derives from (3,5-dichlorophenoxy)acetic acid, the ammonium cation is involved in extensive N—H...O hydrogen bonding with both carboxylate and ether O-atom acceptors giving sheet structures lying parallel to (100). The water molecule of solvation lies on a crystallographic twofold rotation axis and is involved in intra-sheet O—H...Ocarboxylatehydrogen-bonding interactions. In the anion, the oxoacetate side chain assumes anantiperiplanarconformation with the defining C—O—C—C torsion angle = −171.33 (15)°.
Crystal structure of 1-fluoro-1,3-dihydrobenzo[c]thiophene 2,2-dioxide
Authors: Zou Ying , Qiu Zibin , Tang Renming , Yuan Kaixu , Li Ya
Published: September 2015

In the title compound, C8H7FO2S, the thiophene ring has an envelope conformation, with the S atom bearing the two O atoms being the flap. In the crystal, molecules are linked by C—H...O and C—H...F interactions, generating a three-dimensional network structure.
Crystal structure of [μ2-1,1′-bis(diphenylphosphanyl)ferrocene-κ2P:P′]bis[(pyrrolidine-1-carbodithioato-κS)gold(I)]
Authors: Tan Yee Seng , Tiekink Edward R. T.
Published: September 2015

The asymmetric unit of the title compound, {(C34H28FeP2)[Au(C5H8NS2)]2}, comprises half a molecule, with the full molecule being generated by the application of a centre of inversion. The independent AuIatom is coordinated by thiolate S and phosphane P atoms that define an approximate linear geometry [S—Au—P = 169.35 (3)°]. The deviation from the ideal linear is traced to the close approach of the (intramolecular) non-coordinating thione S atom [Au...S = 3.1538 (8) Å]. Supramolecular layers parallel to (100) feature in the crystal packing, being sustained by phenyl–thione C—H...S interactions, with the non-coordinating thione S atom in the role of a dual acceptor. Layers stack with no specific interactions between them.
Crystal structure of (3S*,4S*,4aS*,5R*,6R*,6aS*,7R*,11aS*,11bR*)-5,6-bis(benzoyloxy)-3,4a-dihydroxy-4,7,11b-trimethyl-1,2,3,4,4a,5,6,6a,7,11,11a,11b-dodecahydrophenanthro[3,2-b]furan-4-carboxylic acid methanol monosolvate
Authors: Siddiqui Sadaf , Erharuyi Osayemwenre , Falodun Abiodun , Choudhary M. Iqbal , Yousuf Sammer
Published: September 2015

The title compound, C34H36O9·CH3OH, is a diterpenoid isolated from the roots ofCaesalpinia pulcherrima(L.) Swartz. The threetrans-fused six-membered rings are in chair, chair and half-chair conformations. The mean plane of this fused-ring system makes dihedral angles of 67.95 (15) and 83.72 (14)° with the two phenyl rings of the benzoyloxy groups. An intramolecular C—H...O hydrogen bond is observed. In the crystal, molecules are linkedviaO—H...O hydrogen bonds, forming an infinite chain along theb-axis direction.
Crystal structure of 3-ethynylbenzoic acid
Authors: Venturini Chiara , Ratel-Ramond Nicolas , Gourdon Andre
Published: September 2015

In the title compound, C9H6O2, the carboxylic acid group is almost in the plane of the benzene ring, making a dihedral angle of 2.49 (18)°. In the crystal, molecules are linked by pairs of O—H...O hydrogen bonds, forming classical acid–acid inversion dimers, with anR22(8) ring motif. The dimers are linked by pairs of C—H...O hydrogen bonds forming chains, enclosingR22(16) ring motifs, propagating along thec-axis direction.
Crystal structure of ethyl 2-phenyl-9-phenylsulfonyl-9H-carbazole-3-carboxylate
Authors: Umadevi M. , Raju P. , Yamuna R. , Mohanakrishnan A. K. , Chakkaravarthi G.
Published: September 2015

In the title compound, C27H21NO4S, the dihedral angles between the carbazole ring system (r.m.s. deviation = 0.015 Å) and the sulfur-bonded and directly linked benzene rings are 79.98 (11) and 53.51 (18)°, respectively. The benzene rings subtend a dihedral angle of 48.4 (2)°. The ethyl side chain of the ester group has an extended conformation [C—O—C—C = −172.3 (3)°]. In the crystal, inversion dimers linked by pairs of weak C—H...O hydrogen bonds generateR22(22) loops. The dimers are linked by weak C—H...π and π–π [centroid-to-centroid distances ranging from 3.5042 (14) to 3.888 (2) Å] interactions, thereby forming a three-dimensional supramolecular network.
Crystal structure of mandipropamid
Authors: Park Hyunjin , Kim Jineun , Kang Gihaeng , Kim Tae Ho
Published: September 2015

In the title compound, C23H22ClNO4(systematic name: (RS)-2-(4-chlorophenyl)-N-{2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethyl}-2-(prop-2-ynyloxy)acetamide), an amide fungicide, the dihedral angle between the chlorobenzene and benzene rings is 65.36 (6)°. In the crystal, N—H...O hydrogen bonds lead to zigzag supramolecular chains along thecaxis (glide symmetry). These are connected into layers by C—H...O and C—H...π interactions; the layers stack along theaaxis with no specific intermolecular interactions between them.
Crystal structures of 5-amino-N-phenyl-3H-1,2,4-dithiazol-3-iminium chloride and 5-amino-N-(4-chlorophenyl)-3H-1,2,4-dithiazol-3-iminium chloride monohydrate
Authors: Yeo Chien Ing , Tan Yee Seng , Tiekink Edward R. T.
Published: September 2015

The crystal and molecular structures of the title salt, C8H8N3S2+·Cl−, (I), and salt hydrate, C8H7ClN3S2+·Cl−·H2O, (II), are described. The heterocyclic ring in (I) is statistically planar and forms a dihedral angle of 9.05 (12)° with the pendant phenyl ring. The comparable angle in (II) is 15.60 (12)°, indicating a greater twist in this cation. An evaluation of the bond lengths in the H2N—C—N—C—N sequence of each cation indicates significant delocalization of π-electron density over these atoms. The common feature of the crystal packing in (I) and (II) is the formation of charge-assisted amino-N—H...Cl−hydrogen bonds, leading to helical chains in (I) and zigzag chains in (II). In (I), these are linked by chains mediated by charge-assisted iminium-N+—H...Cl−hydrogen bonds into a three-dimensional architecture. In (II), the chains are linked into a layer by charge-assisted water-O—H...Cl−and water-O—H...O(water) hydrogen bonds with charge-assisted iminium-N+—H...O(water) hydrogen bonds providing the connections between the layers to generate the three-dimensional packing. In (II), the chloride anion and water molecules are resolved into two proximate sites with the major component being present with a site occupancy factor of 0.9327 (18).
Crystal structure of 1,4,5,6,7,8,9,10,11,12,13-undecahydrocyclododeca[c]pyrazol-3-ol
Authors: Raymond Casey C. , Knopp Michael A.
Published: September 2015

The title compound, C13H22N2O, crystallized as a pyrazolol tautomer. The 12-membered macrocycle has a distorted chair conformation. In the crystal, molecules are linkedviapairs of O—H...N hydrogen bonds, forming inversion dimers. The dimers are linkedviaN—H...π and C—H...π interactions, forming slabs parallel to thebcplane.
Crystal structure of bis{2-[amino(iminiumyl)methyl]-1,1-dimethylguanidine} carbonate methanol disolvate
Authors: Dong Jinlong , Liu Bin , Yang Binsheng
Published: September 2015

In the title solvated molecular salt, 2C4H12N5+·CO32−·2CH3OH, the complete carbonate ion is generated by crystallographic twofold symmetry, with the C atom and one O atom lying on the rotation axis. The cation is twisted about the central C—N bond [C—N—C—N = −137.7 (6)°]. In the crystal, the components are linked by N—H...O, N—H...N and O—H...O hydrogen bonds, generating a three-dimensional supramolecular network.
Crystal structure of (±)-(7RS,8SR)-7-methyl-1,4-dioxaspiro[4.5]decane-7,8-diol
Authors: Oishi Takeshi , Yamamoto Hiroaki , Sugai Tomoya , Fukaya Keisuke , Yamaguchi Yu , Watanabe Ami , Sato Takaaki , Chida Noritaka
Published: September 2015

In the title compound, C9H16O4, the five-membered dioxolane ring adopts a twist conformation; two adjacent C atoms deviate alternately from the mean plane of other atoms by −0.297 (4) and 0.288 (4) Å. The spiro-fused cyclohexane ring shows a chair form. The hydroxy group substituted in an axial position makes an intramolecular O—H...O hydrogen bond with one of the O atoms in the cyclic ether, forming anS(6) ring motif. In the crystal, the O—H...O hydrogen bond involving the equatorial hydroxy group connects the molecules into a zigzag chain with aC(5) motif running along thecaxis.
Crystal structure of boratedN,N,N′,N′-tetramethyldiaminomethane
Authors: Louven Kathrin , Quentin Georgina , Strohmann Carsten
Published: September 2015

In the title compound, {[(dimethylamino)methyl]dimethylamine}trihydridoboron, C5H17BN2, the tetrahedral geometry of the N—C—N unit is slightly disorted. As a result of the bulky amine substituents, a wider N—C—N angle of 113.6 (1)° is observed. The bond lengths between the N atom and methyl groups are slighly elongated to 1.481 (2) and 1.482 (2) Å at the borated N atom, whereas the distances between the other N atom and its methyl groups are only 1.461 (2) and 1.462 (2) Å. The studied crystal was twinned. The twin data refinement was subsequently carried out with a scale factor of 0.263 (1). The two lattices of the twin domains were rotated by 179.84°.
Crystal structure of (2Z)-2-{(5Z)-5-[3-fluoro-2-(4-phenylpiperidin-1-yl)benzylidene]-4-oxo-3-(p-tolyl)-1,3-thiazolidin-2-ylidene}-N-(p-tolyl)ethanethioamide dimethyl sulfoxide monosolvate
Authors: Khamidullina Liliya , Obydennov Konstantin , Slepukhin Pavel , Morzherin Yury
Published: September 2015

The title compound, C37H34FN3OS2·C2H6OS, was obtained by the Knoevenagel condensation. The thiazolidine ring is essentially planar (r.m.s. deviation = 0.025 Å) and forms dihedral angles of 4.2 (3), 68.60 (14) and 39.57 (15)° with the attached thioamide group,p-tolyl group benzene ring and fluoro-substituted benzene ring, respectively. The exocyclic double bonds are in aZconfiguration. In the crystal, the dimethyl sulfoxide solvent molecule is connected to the main moleculeviaan N—H...O hydrogen bond. Weak C—H...O hydrogen bonds link the components of the structure into a two-dimensional network parallel to (10-1). Weak intramolecular C—H...S hydrogen bonds are also observed. The crystal is an inversion twin with a ratio of twin components 0.78 (2):0.22 (6).
Crystal structure of tetrakis(1-oxidopyridin-2-yl)methane methanol tetrasolvate
Authors: Matsumoto Kouzou , Kawashita Kazuaki , Kannami Masaki , Oda Masaji
Published: September 2015

The asymmetric unit of the title compound, C21H16N4O4·4CH3OH, consists of a quarter molecule of tetrakis(1-oxidopyridin-2-yl)methane and one methanol solvent molecule. In the crystal, the pyridineN-oxide derivative is located about a fourfold rotoinversion axis and exhibitsS4symmetry along thecaxis. An intermolecular O—H...O hydrogen bond is observed between the O atom of the pyridineN-oxide and the OH group of the methanol. An intermolecular C—H...O bond is also observed between adjacent pyridineN-oxide rings.
Crystal structure ofN-{[3-bromo-1-(phenylsulfonyl)-1H-indol-2-yl]methyl}benzenesulfonamide
Authors: Umadevi M. , Raju P. , Yamuna R. , Mohanakrishnan A. K. , Chakkaravarthi G.
Published: September 2015

In the title compound, C21H17BrN2O4S2, the indole ring system subtends dihedral angles of 85.96 (13) and 9.62 (16)° with the planes of the N- and C-bonded benzene rings, respectively. The dihedral angles between the benzene rings is 88.05 (17)°. The molecular conformation is stabilized by intramolecular N—H...O and C—H...O hydrogen bonds and an aromatic π–π stacking [centroid-to-centroid distance = 3.503 (2) Å] interaction. In the crystal, short Br...O [2.9888 (18) Å] contacts link the molecules into [010] chains. The chains are cross-linked by weak C—H...π interactions, forming a three-dimensional network.
Crystal structure of CdSO4(H2O): a redetermination
Authors: Theppitak Chatphorn , Chainok Kittipong
Published: September 2015

The crystal structure of the title compound, cadmium sulfate monohydrate or poly[(μ2-aqua)(μ4-sulfato)cadmium], was redetermined based on modern CMOS (complementary metal oxide silicon) data. In comparison with the previous study [Bregeault & Herpin (1970).Bull. Soc. Fr. Mineral. Cristallogr.93, 37–42], all non-H atoms were refined with anisotropic displacement parameters and the hydrogen-bonding pattern unambiguously established due to location of the hydrogen atoms. In addition, a significant improvement in terms of precision and accuracy was achieved. In the crystal, the Cd2+cation is coordinated by four O atoms of four sulfate anions and two O atoms of water molecules, forming a distorted octahedraltrans-[CdO6] polyhedron. Each sulfate anion bridges four Cd2+cations and each water molecule bridges two Cd2+cations, leading to the formation of a three-dimensional framework, with Cd...Cd separations in the range 4.0757 (2)–6.4462 (3) Å. O—H...O hydrogen-bonding interactions of medium strength between the coordinating water molecules and sulfate anions consolidate the crystal packing.
Crystal structure of benzyl(methyl)phenyl[(piperidin-1-ium-1-yl)methyl]silane bromide
Authors: Barth Eva Rebecca , Golz Christopher , Koller Stephan G. , Strohmann Carsten
Published: September 2015

The title compound, C20H29NSi+·Br−, contains a chiral silicon atom but crystallizes as a racemate. The C—Si—C bond angles in the range of 103.64 (8)–111.59 (9)° are usual for tetrahedral geometry. The piperidine ring shows a regular chair conformation with an equatorially positioned exocyclic N—C bond. In the crystal, there is a hydrogen bond between the ammonium cation and the bromide anion. The crystal packing shows the dominant intermolecular interaction to be the electrostatic attraction between the ammonium cation and the bromide anion.
Crystal structure of an unknown solvate of dodecakis(μ2-alaninato-1:2κ2O:N,O)cerium(III)hexanickel(II) aquatris(hydroxido-κO)tris(nitrato-κ2O,O′)cerate(III)
Authors: Bezzubov Stanislav I. , Doljenko Vladimir D. , Churakov Andrei V. , Zharinova Irina S. , Kiselev Yuri M.
Published: September 2015

The chiral title compound, [CeNi6(C3H6NO2)12][Ce(NO3)3(OH)3(H2O)], comprises a complex heterometallic Ni/Ce cation and a homonuclear Ce anion. Both the cation and anion exhibit point group symmetry 3. with the CeIIIatom situated on the threefold rotation axis. The cation metal core consists of six NiIIatoms coordinated in a slightly distorted octahedral N2O4configuration by N and O atoms of 12 deprotonated L-alaninate ligands exhibiting both bridging and chelating modes. This metal–organic coordination motif encapsulates one CeIIIatom that shows an icosahedral coordination by the O-donor atoms of the L-alaninate ligands, with Ce—O distances varying in the range 2.455 (5)–2.675 (3) Å. In the anion, the central CeIIIion is bound to three bidentate nitrate ligands, to three hydroxide ligands and to one water molecule, with Ce—O distances in the range 2.6808 (19)–2.741 (2) Å. The H atoms of the coordinating water molecule are disordered over three positions due to its location on a threefold rotation axis. Disorder is also observed in fragments of two L-alaninate ligands, with occupancy ratios of 0.608 (14):0.392 (14) and 0.669 (8):0.331 (8), respectively, for the two sets of sites. In the crystal, the complex cations and anions assemble through O—H...O and N—H...O hydrogen bonds into a three-dimensional network with large voids of approximately 1020 Å3. The contributions of highly disordered ethanol and water solvent molecules to the diffraction data were removed with the SQUEEZE procedure [Spek (2015).Acta Cryst.C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown amount of these solvent molecules.
Crystal structure of flumioxazin
Authors: Park Hyunjin , Kim Jineun , Kwon Eunjin , Kim Tae Ho
Published: September 2015

The title compound {systematic name: 2-[7-fluoro-3,4-dihydro-3-oxo-4-(prop-2-yn-1-yl)-2H-1,4-benzoxazin-6-yl]-4,5,6,7-tetrahydro-1H-isoindole-1,3(2H)-dione}, C19H15FN2O4, is a dicarboximide herbicide. The dihedral angle between the maleimide and benzene ring planes is 66.13 (5)°. In the crystal, C—H...O and C—H...F hydrogen bonds and weak C—H...π interactions [3.5601 (19) Å] link adjacent molecules, forming two-dimensional networks extending parallel to the (110) plane.
Does student satisfaction with school facilities affect exam results?
Authors: Hopland Arnt O. , Nyhus Ole Henning
Published: September 2015

Purpose

– The purpose of this paper is to investigate the relationship between student satisfaction with school facilities and exam results.

Design/methodology/approach

– The authors combined exam results in Norwegian lower secondary schools with results from a nationwide, mandatory and annual survey that measures student satisfaction over a five-year period. The data were analyzed using regression methods (ordinary least squares and fixed-effects estimation).

Findings

– The authors found a modest, yet significant, relationship between satisfaction with school facilities and exam results. This is in contrast to earlier studies using Norwegian data, which indicate no such relationship. The authors argue that the difference is probably due to the fact that they have richer data than what were available to the earlier studies of Norwegian schools, and that they used a direct measure of student satisfaction rather than formal and technical measures of facility conditions.

Originality/value

– This paper offers new evidence of the relationship between school facilities and student achievement and should be of great interest to academics, school leaders and policy makers.
“What to do about schools?”: The Australian Radical Education Group (RED G)
Authors: Griffiths Tom G. , Downey Jack
Published: September 2015

Purpose

– The Australian Radical Education Group (RED G) was created in June 1976, which in turn launched a magazine for radical(ising) teachers, the Radical Education Dossier (RED), that would be published for the next 30 years. The purpose of this paper is to characterise the emergence and first phase of RED’s publication up to its name change in 1984.

Design/methodology/approach

– The authors draw on interviews with key members of the magazine’s editorial collective, and a review of RED’s contents, to identify the major political ambitions as manifest in RED in historical context. The authors contextualise this radical education project in the post-1968 world context of social and political upheaval, rejecting the Cold War options of either Soviet style Communist or US-based capitalist pathways.

Findings

– In this context RED generated powerful critiques of dominant educational policy in multiple areas. The critique was part of a project to promote a socialist understanding of mass education, and to promote the transformation of Australian society towards socialism. The authors argue that the debates and struggles within RED in this period, seeking to define and advance a socialist educational project, reflected a broad and consistent critique of progressive educational reforms, rooted in its radical political foundations.

Originality/value

– This paper provides an historical review of a 30-year radical education publishing initiative in Australia, about which no accounts have been published. It connects directly with contemporary educational issues, and offers insights for interviews with those directly involved in the historical project.
Service excellence in UK retail banking: customers’ perspectives of the important antecedents
Authors: Sekhon Harjit Singh , Al-Eisawi Dima , Roy Sanjit Kumar , Pritchard Adrian
Published: September 2015

Purpose

– The purpose of this paper is to develop and tests a service excellence model, thus providing a detailed understanding of the key antecedents of service excellence, from a customer
'
s perspective. The model presented in this paper is rooted in cross-disciplinary literature and tested amongst customers of UK retail banking services.

Design/methodology/approach

– Following a systematic approach to scale development, the paper draws on survey data from 260 consumers of retail banking products, with the data collected on national basis in the UK.

Findings

– The theoretical framework was evaluated using a structural approach. Of the hypothesised antecedents, innovation has the greatest impact on service excellence while reputation the least, as far as customers are concerned.

Research limitations/implications

– The research was limited to one research domain, i.e. UK retail banking, and thus it is reasonable to hypothesise that other aspects of service excellence will be more or less relevant for other types of financial services or in other geographic regions.

Practical implications

– Given the challenges faced by the retail banking sector, there are implications for practitioners because the authors identified the key antecedents of service excellence. The antecedents can be used by practitioners to help demonstrate excellence on their part and they could differentiate what are homogenous services at a time when the retail banks are going through a period of recovery following the crisis within the sector.

Originality/value

– This work complements the understanding of service excellence and provides insight for scholars and practitioners by modelling services for a specific service sector.
Drivers of long-term savings behavior from the consumers’ perspective
Authors: Ruefenacht Matthias , Schlager Tobias , Maas Peter , Puustinen Pekka
Published: September 2015

Purpose

– The purpose of this paper is to delineate the impact of social context and savings attitudes on consumers’ self-reported long-term savings and discuss how these drivers can be influenced to increase an individual’s savings rate.

Design/methodology/approach

– An online survey was conducted among 993 German savers. A structural equation model quantified the influence of the social context and an individual’s attitudes on long-term savings behavior, as stated by consumers.

Findings

– Both social context constructs – subjective norms and relationship quality – exert a significant influence on the savings attitudes of perceived anxiety and perceived importance, which in turn significantly affect long-term savings. Furthermore, the results of a mediation analysis indicated that the social context only has an indirect effect on long-term savings.

Research limitations/implications

– The study was conducted in Germany only. Therefore, the results may not apply across cultures. In addition, the salient belief structures, access channels used, and savings product categories were not part of this study.

Practical implications

– The results showed that financial institutions can influence an individual’s attitudes toward long-term savings by providing a satisfying and trusted relationship. The positive effect on savings attitudes will translate to an increased long-term savings rate. According to the analysis, financial service providers can only have an indirect effect on long-term savings behavior.

Originality/value

– This paper delineates the impact of the social environment on long-term savings. This relationship has not been investigated in previous research. In addition, the influence of the social context within the attitudes-behavior framework for long-term savings is expounded.
The mediating effects of psychological contracts on the relationship between human resource management systems and organisational performance
Authors: Katou Anastasia A.
Published: September 2015

Purpose

– The purpose of this paper is to investigate the impact of human resource management (HRM) systems (expressed by content, process and climate) on organizational performance through the mediating role of psychological contracts (expressed by employer and employee promises fulfilment).

Design/methodology/approach

– The study examines theoretical relationships in the Greek context, based on structural equation modelling (SEM) estimation, using a sample of employees from both private and public sector organizations.

Findings

– The study finds that the impact of HRM content on organizational performance is less strong compared to its impact through HRM process. Additionally, the study finds that psychological contract partially and positively mediates the HRM – performance relationship, where the impact of HRM on organizational performance through employee promises fulfilment is stronger than that through employer promises fulfilment.

Research limitations/implications

– The study does not allow for appropriately investigating dynamic causal inferences due to the cross-sectional nature of data. Additionally, considering that Greece is experiencing a severe economic and financial crisis, the findings from this unique context may not generalize across borders.

Practical implications

– For improving organizational performance, managers and decision makers should make their HRM systems more visible, understandable, legitimate and relevant. At the same time they should make HRM systems more instrumental, valid and consistent of HR messages.

Originality/value

– Investigations into the relationship between HRM systems and organizational performance have become increasingly common. Nevertheless, empirical studies that measure the influence of HRM systems, which integrate both content and process, on organizational performance are still rare. This paper partially fills this gap.
Reframing implementation as an organisational behaviour problem
Authors: Clay-Williams Robyn , Braithwaite Jeffrey
Published: September 2015

Purpose

– The purpose of this paper is to report on a process evaluation of a randomised controlled trial (RCT) intervention study that tested the effectiveness of classroom- and simulation-based crew resource management courses, alone and in combination, and identifies organisational barriers and facilitators to implementation of team training programmes in healthcare.

Design/methodology/approach

– The RCT design consisted of a before and after study with a team training intervention. Quantitative data were gathered on utility and affective reactions to training, and on teamwork knowledge, attitudes, and behaviours of the learners. A sample of participants was interviewed at the conclusion of the study. Interview responses were analysed, alongside qualitative elements of the classroom course critique, to search for evidence, context, and facilitation clues to the implementation process.

Findings

– The RCT method provided scientifically robust data that supported the benefits of classroom training. Qualitative data identified a number of facilitators to implementation of team training, and shed light on some of the ways that learning was diffused throughout the organisation. Barriers to successful implementation were also identified, including hospital time and resource constraints and poor organisational communication.

Originality/value

– Quantitative randomised methods have intermittently been used to evaluate team training interventions in healthcare. Despite two decades of team training trials, however, the authors do not know as well as the authors would like what goes on inside the “black box” of such RCTs. While results are usually centred on outcomes, this study also provides insight into the context and mechanisms associated with those outcomes and identifies barriers and facilitators to successful intervention implementation.
Permanent tensions in organization
Authors: Jansson Noora
Published: September 2015

Purpose

– The purpose of this paper is to investigate the relationship between permanent tensions and organizational change.

Design/methodology/approach

– This study used paradox theory and a case study. The case organization is a public university hospital in Finland involving several stakeholders.

Findings

– The analysis suggests that the relationship between permanent tensions and organizational change is a paradox that is part of organizational reality. As an organization learns to live with its permanent tensions, the renewal paradox settles into equilibrium. When tensions are provoked, the paradox is disturbed until it finds a new balance. This flexible nature of the paradox is the force that keeps the different stakeholders simultaneously empowered to maintain their unique missions and cohesive in order to benefit from the larger synergy.

Practical implications

– This research suggests that identification and evaluation of each permanent tension within an organization is important when executing organizational change. The fact that certain tensions are permanent and cannot be solved may have an influence on how planned change initiatives are executed. The results show that permanent tensions may be harnessed for the benefit of an organizational change.

Originality/value

– This research demonstrates originality by offering an alternative view of tensions, a view which emphasizes not only their permanent and plural nature but their importance for enabling the organization to change at its own, non-disruptive pace. The research also proposes a new concept, the “renewal paradox”, to enhance understanding of the relationship between permanent tensions and organizational change.
European hospital managers’ perceptions of patient-centred care
Authors: Taylor Angelina , Groene Oliver
Published: September 2015

Purpose

– The spotlight has recently been placed on managers’ responsibility for patient-centred care as a result of Mid Staffordshire NHS Foundation Trust failings. In previous research, clinicians reported that managers do not have an adequate structured plan for implementing patient-centred care. The purpose of this paper is to assess the perceptions of European hospital management with respect to factors affecting the implementation of a patient-centred approach.

Design/methodology/approach

– In total, 15 semi-structured interviews were conducted with hospital managers (n=10), expert country informants (n=2), patient organisations (n=2) and a user representative (n=1) from around Europe. Participants were purposively and snowball sampled. Interviews were analysed using framework analysis.

Findings

– Most participants felt that current levels of patient-centred care are inadequate, but accounted that there were a number of macro, meso and micro challenges they faced in implementing this approach. These included budget constraints, political and historical factors, the resistance of clinicians and other frontline staff. Organisational culture emerged as a central theme, shaped by these multi-level factors and influencing the way in which patient-centred care was borne out in the hospital. Participants proposed that the needs of patients might be better met through increasing advocacy by patient organisations and greater staff contact with patients.

Originality/value

– This study is the first of its kind to obtain management views from around Europe. It offers an insight into different models of how patient-centred care is realised by management. It indicates that managers see the value of a patient-centred approach but that they feel restricted by a number of factors at multiple levels.