anal OECD Technology Foresight Forum 2012 - Harnessing data as a new source of growth: Big data analytics and policies By www.oecd.org Published On :: Mon, 22 Oct 2012 10:58:00 GMT The 2012 Technology Foresight Forum will focus on the potential of big data analytics as a new source of growth, which could help generate significant economic and social benefits Full Article
anal The Proliferation of "Big Data" and Implications for Official Statistics and Statistical Agencies: A Preliminary Analysis By dx.doi.org Published On :: Mon, 12 Jan 2015 11:15:00 GMT This working paper describes the potential of the proliferation of new sources of large volumes of data, sometimes also referred to as "big data", for informing policy making in several areas. It also outlines the challenges that the proliferation of data raises for the production of official statistics and for statistical policies. Full Article
anal Analytical tools for the insurance sector By www.oecd.org Published On :: Tue, 15 Mar 2016 16:30:00 GMT The OECD has been collecting and analysing official insurance statistics since the early 1980’s. In response to the financial crisis in 2008, the OECD has been expanding the scope of its Global Insurance Statistics exercise in order to extend its global reach. Full Article
anal The determinants of invention in electricity generation technologies: A patent data analysis - Environment Working Paper No. 45 By dx.doi.org Published On :: Mon, 17 Sep 2012 17:45:00 GMT This paper analyses the determinants of invention in efficiency-enhancing electricity generation technologies that have the potential to facilitate climate change mitigation efforts, including fossil fuel based technologies aimed at reducing carbon emissions, renewables and nuclear technologies. Full Article
anal Critical Minerals Today and in 2030: An Analysis for OECD Countries - Environment Working Paper By dx.doi.org Published On :: Mon, 21 Sep 2015 09:00:00 GMT Raw materials are essential for the global economy and future development depends on their continued supply. Like fossil fuels, minerals are non-renewable. In general, their deposits in the Earth’s crust are also geographically clustered, making security of supply a potential risk. The purpose of this report is to perform for the first time an analysis of critical minerals for the OECD countries as a whole. Full Article
anal Exploring the Relationship between Environmentally Related Taxes and Inequality in Income Sources: An Empirical Cross-country Analysis - Environment Working Paper By dx.doi.org Published On :: Tue, 01 Mar 2016 16:56:00 GMT This paper presents the first empirical analysis of the macroeconomic relationship between environmentally related taxes and inequality in income sources. The analysis also investigates whether this relationship differs between countries which have implemented environmental tax reforms (ETRs) and ones which have not. Full Article
anal Event: Discussion panel on the use of cost benefit analysis (CBA) By www.lse.ac.uk Published On :: Thu, 22 Nov 2018 10:51:00 GMT 22 November 2018, London - Hosted by the Department of Geography and Environment, this panel reflected on the use of cost benefit analysis (CBA) and took stock of recent developments in environmental CBA and the challenges this presents to policy makers. The panel was comprised of some of the London School of Economics and Political Science (LSE) authors of the CBA report published by OECD as well as policy practitioners. Full Article
anal Measuring the potential of local green growth: An analysis of Greater Copenhagen By www.oecd.org Published On :: Mon, 08 Oct 2012 15:42:00 GMT Secretary-General Angel Gurría addresses the Lord Mayor of Copenhagen and others to discuss highlights of the forthcoming OECD report on local green growth, as part of our efforts to develop more effective tools for measuring cities’ progress and monitoring the impact of green policies. Full Article
anal Report: Measuring the potential of local green growth - An analysis of Greater Copenhagen By www.oecd.org Published On :: Wed, 16 Jan 2013 10:37:00 GMT This report presents, for the first time a local ‘green growth’ indicator framework. This indicator framework was developed from the OECD ‘green growth’ strategy at the national level, but modified to highlight issues of transition that are most relevant for local areas. Full Article
anal Canada: Leveraging Training and Skills Development in SMEs - An analysis of two urban regions Montreal and Winnipeg By www.oecd.org Published On :: Mon, 17 Dec 2012 16:19:00 GMT This paper looks at a study carried out among 80 small and medium sized enterprises (SMEs) in two Canadian cities, Montréal and Winnipeg, based on a survey and case studies, which show the importance of innovation among Canadian SMEs. These innovations in turn create new demands for skill development, both through formal training and in informal activities. Full Article
anal Report: Measuring the potential of local green growth - An analysis of Greater Copenhagen By www.oecd.org Published On :: Wed, 16 Jan 2013 10:37:00 GMT This report presents, for the first time a local ‘green growth’ indicator framework. This indicator framework was developed from the OECD ‘green growth’ strategy at the national level, but modified to highlight issues of transition that are most relevant for local areas. Full Article
anal Report: An international benchmarking analysis of public Programmes for High-growth firms By www.oecd.org Published On :: Sun, 17 Mar 2013 15:54:00 GMT High-growth firms (HGFs) – firms able to grow fast over a short period of time – contribute to most new jobs in advanced economies. Full Article
anal Workshop on competition assessment in Regulatory Impact Analysis (RIA) By www.oecd.org Published On :: Tue, 24 Sep 2013 00:00:00 GMT The OECD, in co-ordination with Mexico's Ministry of Economy and COFEMER, organised a workshop to train federal officials to understake competition assessment as part of the RIA framework. Full Article
anal Identification and Quantification of the Proceeds of Bribery: A joint OECD-StAR analysis By www.oecd.org Published On :: Fri, 30 Mar 2012 00:00:00 GMT Bribery of public officials is harmful to good governance, economic development and competitive conditions. Confiscation and recovery of the proceeds derived from foreign bribery are key elements in the international framework to fight corruption of public officials. Full Article
anal Archived webinar - Low-performing Students: Why they Fall Behind and How to Help them Succeed (February 10, 2016) with Andreas Schleicher, Director for Education and Skills, OECD, and Daniel Salinas, Analyst, OECD. By www.youtube.com Published On :: Tue, 02 Feb 2016 18:58:00 GMT Archived webinar - Low-performing Students: Why they Fall Behind and How to Help them Succeed (February 10, 2016) with Andreas Schleicher, Director for Education and Skills, OECD, and Daniel Salinas, Analyst, OECD. Full Article
anal Can analogue skills bridge the digital divide? (OECD Education Today Blog) By oecdeducationtoday.blogspot.fr Published On :: Tue, 12 Jul 2016 13:33:00 GMT The digital divide has shifted. Full Article
anal Measuring the potential of local green growth: An analysis of Greater Copenhagen By www.oecd.org Published On :: Mon, 08 Oct 2012 15:42:00 GMT Secretary-General Angel Gurría addresses the Lord Mayor of Copenhagen and others to discuss highlights of the forthcoming OECD report on local green growth, as part of our efforts to develop more effective tools for measuring cities’ progress and monitoring the impact of green policies. Full Article
anal Canada: Leveraging Training and Skills Development in SMEs - An analysis of two urban regions Montreal and Winnipeg By www.oecd.org Published On :: Mon, 17 Dec 2012 16:19:00 GMT This paper looks at a study carried out among 80 small and medium sized enterprises (SMEs) in two Canadian cities, Montréal and Winnipeg, based on a survey and case studies, which show the importance of innovation among Canadian SMEs. These innovations in turn create new demands for skill development, both through formal training and in informal activities. Full Article
anal Report: Measuring the potential of local green growth - An analysis of Greater Copenhagen By www.oecd.org Published On :: Wed, 16 Jan 2013 10:37:00 GMT This report presents, for the first time a local ‘green growth’ indicator framework. This indicator framework was developed from the OECD ‘green growth’ strategy at the national level, but modified to highlight issues of transition that are most relevant for local areas. Full Article
anal Report: An international benchmarking analysis of public Programmes for High-growth firms By www.oecd.org Published On :: Sun, 17 Mar 2013 15:54:00 GMT High-growth firms (HGFs) – firms able to grow fast over a short period of time – contribute to most new jobs in advanced economies. Full Article
anal Business Analyst By jobs.monsterindia.com Published On :: 2020-05-07 10:52:44 Company: Invensis Technologies Private LimitedExperience: 3 to 6location: Bengaluru / BangaloreRef: 24825741Summary: Budgeting and Forecasting for E-Learning Industry Full Article
anal Business Analyst By jobs.monsterindia.com Published On :: 2020-05-03 11:48:27 Company: Hudson Agile Ventures Private LimitedExperience: 1 to 4location: Bengaluru / BangaloreRef: 24821826Summary: Eligibility : Only female candidates can apply Excellent communication skill Education: MBA with any Specialization, BE, B.Tech, MCA, MTech, ME, MSc. IT, BSC, BCA Any degree Experience : 1yr to 4yrs Full Article
anal WFM Analyst or WorkForce Management Analyst By jobs.monsterindia.com Published On :: 2020-05-02 12:10:16 Company: Bask Hr Consulting Private LimitedExperience: 1 to 4Salary: 3.00 to 3.50location: Mumbai CityRef: 24821448Summary: WFM, Workforce management, RTA, Real time, capacity planning/ capacity management, resource management, resource planning, scheduling, WFM reporting, US Shifts , MUMBAI candidates only Full Article
anal Report of the third OECD Biopesticides Steering Group Seminar on characterisation and analyses of botanicals for the use in plant protection products By search.oecd.org Published On :: Thu, 20 Dec 2012 09:42:00 GMT This document presents the outcomes of the 3rd OECD Biopesticide Seminar, held in 2011, that focused on the topic of “botanicals” (also known as plant extracts). The Seminar reviewed a number of scientific and regulatory issues related to the “characterisation and analyses of botanicals for the use in plant protection products”. Full Article
anal Carbon Capture and Long-Term Storage: Analysis of 2010 Survey By www.oecd.org Published On :: Tue, 07 May 2013 15:05:00 GMT This is an analysis of a 2010 survey regarding carbon capture and long-term storage (CCS). It provides information that helps understand the hazards of CO2 sequestration and the risks to human health and environmental safety. It also identifies accident scenarios, including those associated with CO2 capture and compression, storage prior to transport and injection for geological storage. Full Article
anal Fundamental and Guiding Principles for (Q)SAR Analysis of Chemical Carcinogens with Mechanistic Considerations By www.oecd.org Published On :: Thu, 03 Dec 2015 15:05:00 GMT The OECD has published fundamental and guiding principles to facilitate the application of QSAR methods to the risk assessment of chemicals. The main focus is on the critical role of mechanistic consideration in improving various (Q)SAR approaches and possible integrative approaches of combining chemoinformatics and bioinformatics. Full Article
anal Scientists analyze Cassini data to learn why Saturn is hot on outer layer - NEWS HEADS By news.google.com Published On :: Sun, 10 May 2020 01:15:00 GMT Scientists analyze Cassini data to learn why Saturn is hot on outer layer NEWS HEADS Full Article
anal Up to 50,000 coronavirus test samples are sent to the US for analysis after 'operational issues' By Published On :: Sun, 10 May 2020 02:07:19 +0100 Daily coronavirus tests fell the below 100,000 target for a seventh day in a row. Health Secretary Matt Hancock urged Boris Johnson to 'give me a break' in a furious bust-up over the coronavirus crisis. Full Article
anal Up to 50,000 coronavirus test samples are sent to the US for analysis after 'operational issues' By www.dailymail.co.uk Published On :: Sun, 10 May 2020 01:07:19 GMT Daily coronavirus tests fell the below 100,000 target for a seventh day in a row. Health Secretary Matt Hancock urged Boris Johnson to 'give me a break' in a furious bust-up over the coronavirus crisis. Full Article
anal Relevant π-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations By feeds.rsc.org Published On :: CrystEngComm, 2020, Advance ArticleDOI: 10.1039/D0CE00335B, PaperMuhammad Naeem Ahmed, Khawaja Ansar Yasin, Shahid Aziz, Saba Urooge Khan, Muhammad Nawaz Tahir, Diego Mauricio Gil, Antonio FronteraWe report the synthesis and X-ray characterization of four triazole derivatives that include an α-ketoester functionality and two phenyl substituents. The compounds form self-assembled dimers in the solid state establishing two symmetrically equivalent O⋯π-hole interactions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
anal An MS method for proteomic analysis of small samples By feedproxy.google.com Published On :: Thu, 11 Feb 2010 10:00:00 EDT Researchers develop an MS shotgun proteomic method to tackle small numbers of cancer cells in blood. Full Article
anal Unemployed teachers in Punjab threaten to jump into canal By www.newkerala.com Published On :: Tue, 10 Mar 2020 05:16:01 +0530 Full Article
anal Low-dose X-ray structure analysis of cytochrome c oxidase utilizing high-energy X-rays By scripts.iucr.org Published On :: 2019-06-14 To investigate the effect of high-energy X-rays on site-specific radiation-damage, low-dose diffraction data were collected from radiation-sensitive crystals of the metal enzyme cytochrome c oxidase. Data were collected at the Structural Biology I beamline (BL41XU) at SPring-8, using 30 keV X-rays and a highly sensitive pixel array detector equipped with a cadmium telluride sensor. The experimental setup of continuous sample translation using multiple crystals allowed the average diffraction weighted dose per data set to be reduced to 58 kGy, and the resulting data revealed a ligand structure featuring an identical bond length to that in the damage-free structure determined using an X-ray free-electron laser. However, precise analysis of the residual density around the ligand structure refined with the synchrotron data showed the possibility of a small level of specific damage, which might have resulted from the accumulated dose of 58 kGy per data set. Further investigation of the photon-energy dependence of specific damage, as assessed by variations in UV-vis absorption spectra, was conducted using an on-line spectrometer at various energies ranging from 10 to 30 keV. No evidence was found for specific radiation damage being energy dependent. Full Article text
anal X-ray fluorescence analysis of metal distributions in cryogenic biological samples using large-acceptance-angle SDD detection and continuous scanning at the Hard X-ray Micro/Nano-Probe beamline P06 at PETRA III By scripts.iucr.org Published On :: 2020-01-01 A new Rococo 2 X-ray fluorescence detector was implemented into the cryogenic sample environment at the Hard X-ray Micro/Nano-Probe beamline P06 at PETRA III, DESY, Hamburg, Germany. A four sensor-field cloverleaf design is optimized for the investigation of planar samples and operates in a backscattering geometry resulting in a large solid angle of up to 1.1 steradian. The detector, coupled with the Xspress 3 pulse processor, enables measurements at high count rates of up to 106 counts per second per sensor. The measured energy resolution of ∼129 eV (Mn Kα at 10000 counts s−1) is only minimally impaired at the highest count rates. The resulting high detection sensitivity allows for an accurate determination of trace element distributions such as in thin frozen hydrated biological specimens. First proof-of-principle measurements using continuous-movement 2D scans of frozen hydrated HeLa cells as a model system are reported to demonstrate the potential of the new detection system. Full Article text
anal A semi-analytical approach for the characterization of ordered 3D nanostructures using grazing-incidence X-ray fluorescence By scripts.iucr.org Published On :: 2020-02-11 Following the recent demonstration of grazing-incidence X-ray fluorescence (GIXRF)-based characterization of the 3D atomic distribution of different elements and dimensional parameters of periodic nanoscale structures, this work presents a new computational scheme for the simulation of the angular-dependent fluorescence intensities from such periodic 2D and 3D nanoscale structures. The computational scheme is based on the dynamical diffraction theory in many-beam approximation, which allows a semi-analytical solution to the Sherman equation to be derived in a linear-algebraic form. The computational scheme has been used to analyze recently published GIXRF data measured on 2D Si3N4 lamellar gratings, as well as on periodically structured 3D Cr nanopillars. Both the dimensional and structural parameters of these nanostructures have been reconstructed by fitting numerical simulations to the experimental GIXRF data. Obtained results show good agreement with nominal parameters used in the manufacturing of the structures, as well as with reconstructed parameters based on the previously published finite-element-method simulations, in the case of the Si3N4 grating. Full Article text
anal EXAFS and XANES analysis of oxides at the nanoscale By journals.iucr.org Published On :: This work presents a discussion of the possibilities offered by X-ray absorption spectroscopy (XAS) to study the local structure of nanomaterials. The current state of the art for the interpretation of extended X-ray absorption fine structure (EXAFS), including an advanced approach based on the use of classical molecular dynamics, is described and exemplified in the case of NiO nanoparticles. In addition, the limits and possibilities of X-ray absorption near-edge spectroscopy (XANES) in determining several effects associated with the nanocrystalline nature of materials are also discussed in connection with the development of ZnO-based dilute magnetic semiconductors and iron oxide nanoparticles. Full Article text
anal Binding site asymmetry in human transthyretin: insights from a joint neutron and X-ray crystallographic analysis using perdeuterated protein By journals.iucr.org Published On :: A neutron crystallographic study of perdeuterated transthyretin reveals important aspects of the structure relating to its stability and its propensity to form fibrils, as well as evidence of a single water molecule that affects the symmetry of the two binding pockets. Full Article text
anal In-depth analysis of subclass-specific conformational preferences of IgG antibodies By journals.iucr.org Published On :: An extended analysis of structural ensembles obtained from small-angle X-ray scattering data reveals subclass-specific conformational preferences of IgG antibodies, which are largely determined by the hinge-region structure. Full Article text
anal Structural and thermodynamic analysis of interactions between death-associated protein kinase 1 and anthraquinones By journals.iucr.org Published On :: Death-associated protein kinase 1 (DAPK1) was found to form a complex with purpurin and the crystal structure of the complex was determined. Purpurin may be a good lead compound for for the discovery of inhibitors of DAPK1. Full Article text
anal Bond-valence analyses of the crystal structures of FeMo/V cofactors in FeMo/V proteins By journals.iucr.org Published On :: The bond-valence method was performed on 51 crystal data sets from nitrogenase proteins, indicating the presence of molybdenum(III) in FeMo cofactors and vanadium(III) with more reduced iron complements in FeV cofactors. Full Article text
anal Crystal structure and Hirshfeld surface analysis of 4-[4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile dimethyl sulfoxide monosolvate By scripts.iucr.org Published On :: 2019-05-10 This work presents the synthesis and structural characterization of [4-(1H-benzo[d]imidazol-2-yl)phenoxy]phthalonitrile, a phthalonitrile derivative carrying a benzimidazole moiety. The compound crystallizes as its dimethyl sulfoxide monosolvate, C21H12N4O·(CH3)2SO. The dihedral angle between the two fused rings in the heterocyclic ring system is 2.11 (1)°, while the phenyl ring attached to the imidazole moiety is inclined by 20.7 (1)° to the latter. In the crystal structure, adjacent molecules are connected by pairs of weak intermolecular C—H⋯N hydrogen bonds into inversion dimers. N—H⋯O and C—H⋯O hydrogen bonds with R21(7) graph-set motifs are also formed between the organic molecule and the disordered dimethyl sulfoxide solvent [occupancy ratio of 0.623 (5):0.377 (5) for the two sites of the sulfur atom]. Hirshfeld surface analysis and fingerprint plots were used to investigate the intermolecular interactions in the crystalline state. Full Article text
anal Crystal structure, Hirshfeld surface analysis and HOMO–LUMO analysis of (E)-N'-(3-hydroxy-4-methoxybenzylidene)nicotinohydrazide monohydrate By scripts.iucr.org Published On :: 2019-05-14 The molecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63 (7)°. The crystal structure features intermolecular N—H⋯O, C—H⋯O, O—H⋯O and O—H⋯N hydrogen-bonding interactions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (37.0%), O⋯H/H⋯O (23.7%)), C⋯H/H⋯C (17.6%) and N⋯H/H⋯N (11.9%) interactions. The title compound has also been characterized by frontier molecular orbital analysis. Full Article text
anal Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1E,4E)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one By scripts.iucr.org Published On :: 2019-05-10 In the title bischalcone, C17H12Br2O, the olefinic double bonds are almost coplanar with their attached 4-bromophenyl rings [torsion angles = −10.2 (4) and −6.2 (4)°], while the carbonyl double bond is in an s-trans conformation with with respect to one of the C=C bonds and an s-cis conformation with respect to the other [C=C—C=O = 160.7 (3) and −15.2 (4)°, respectively]. The dihedral angle between the 4-bromophenyl rings is 51.56 (2)°. In the crystal, molecules are linked into a zigzag chain propagating along [001] by weak C—H⋯π interactions. The conformations of related bischalcones are surveyed and a Hirshfeld surface analysis is used to investigate and quantify the intermolecular contacts. Full Article text
anal N-[2-(Trifluoromethyl)phenyl]maleamic acid: crystal structure and Hirshfeld surface analysis By scripts.iucr.org Published On :: 2019-05-10 The title molecule, C11H8F3NO3, adopts a cis configuration across the –C=C– double bond in the side chain and the dihedral angle between the phenyl ring and side chain is 47.35 (1)°. The –COOH group adopts a syn conformation (O=C—O—H = 0°), unlike the anti conformation observed in related maleamic acids. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds are connected via N—H⋯O hydrogen bonds and C—H⋯O interactions into (100) sheets, which are cross-linked by another C—H⋯O interaction to result in a three-dimensional network. The Hirshfeld surface fingerprint plots show that the highest contribution to surface contacts arises from O⋯H/H⋯O contacts (26.5%) followed by H⋯F/F⋯H (23.4%) and H⋯H (17.3%). Full Article text
anal Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-4-methylanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one By scripts.iucr.org Published On :: 2019-05-14 The title compound, C15H15NO2, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, with the two phenyl rings twisted relative to each other by 9.60 (18)°. There is an intramolecular N—H⋯O hydrogen bond present forming an S(6) ring motif. In the crystal, pairs of O—H⋯O hydrogen bonds link adjacent molecules into inversion dimers with an R22(18) ring motif. The dimers are linked by very weak π–π interactions, forming layers parallel to (overline{2}01). Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions, indicating that the most important contributions for the crystal packing are from H⋯H (55.2%), C⋯H/H⋯C (22.3%) and O⋯H/H⋯O (13.6%) interactions. Full Article text
anal Crystal structures and Hirshfeld surface analyses of 4,4'-{[1,3-phenylenebis(methylene)]bis(oxy)}bis(3-methoxybenzaldehyde) and 4,4'-{[(1,4-phenylenebis(methylene)]bis(oxy)}bis( By scripts.iucr.org Published On :: 2019-05-24 The title compounds, C24H22O6 (I) and C24H22O6 (II), each crystallize with half a molecule in the asymmetric unit. The whole molecule of compound (I) is generated by twofold rotation symmetry, the twofold axis bisecting the central benzene ring. The whole molecule of compound (II) is generated by inversion symmetry, the central benzene ring being located on an inversion center. In (I), the outer benzene rings are inclined to each other by 59.96 (10)° and by 36.74 (9)° to the central benzene ring. The corresponding dihedral angles in (II) are 0.0 and 89.87 (12)°. In the crystal of (I), molecules are linked by C—H⋯O hydrogen bonds and C—H⋯π interactions, forming ribbons propagating along the [10overline{1}] direction. In the crystal of (II), molecules are linked by C—H⋯O hydrogen bonds, forming a supramolecular framework. The Hirshfeld surface analyses indicate that for both compounds the H⋯H contacts are the most significant, followed by O⋯H/H⋯O and C⋯H/H⋯C contacts. Full Article text
anal Crystal structure and Hirshfeld surface analysis of (Z)-6-[(2-hydroxy-5-nitroanilino)methylidene]-4-methylcyclohexa-2,4-dien-1-one By scripts.iucr.org Published On :: 2019-05-17 The title compound, C14H12N2O4, is a Schiff base that exists in the keto–enamine tautomeric form and adopts a Z configuration. The molecule is almost planar, the rings making a dihedral angle of 4.99 (7)°. The molecular structure is stabilized by an intramolecular N—H⋯O hydrogen bond forming an S(6) ring motif. In the crystal, inversion-related molecules are linked by pairs of O—H⋯O hydrogen bonds, forming dimers with an R22(18) ring motif. The dimers are linked by pairs of C—H⋯O contacts with an R22(10) ring motif, forming ribbons extended along the [2overline{1}0] direction. Hirshfeld surface analysis, two-dimensional fingerprint plots and the molecular electrostatic potential surfaces were used to analyse the intermolecular interactions present in the crystal, indicating that the most important contributions for the crystal packing are from H⋯H (33.9%), O⋯H/H⋯O (29.8%) and C⋯H/H⋯C (17.3%) interactions. Full Article text
anal 2-[(4-Bromophenyl)sulfanyl]-2-methoxy-1-phenylethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry By scripts.iucr.org Published On :: 2019-05-17 The title compound, C15H13BrO2S, comprises three different substituents bound to a central (and chiral) methine-C atom, i.e. (4-bromophenyl)sulfanyl, benzaldehyde and methoxy residues: crystal symmetry generates a racemic mixture. A twist in the molecule is evident about the methine-C—C(carbonyl) bond as evidenced by the O—C—C—O torsion angle of −20.8 (7)°. The dihedral angle between the bromobenzene and phenyl rings is 43.2 (2)°, with the former disposed to lie over the oxygen atoms. The most prominent feature of the packing is the formation of helical supramolecular chains as a result of methyl- and methine-C—H⋯O(carbonyl) interactions. The chains assemble into a three-dimensional architecture without directional interactions between them. The nature of the weak points of contacts has been probed by a combination of Hirshfeld surface analysis, non-covalent interaction plots and interaction energy calculations. These point to the importance of weaker H⋯H and C—H⋯C interactions in the consolidation of the structure. Full Article text
anal Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenylbutyramide By scripts.iucr.org Published On :: 2019-05-21 A new polymorph of the title compound, C10H13NO, was obtained by recrystallization of the commercial product from a water/ethanol mixture (1:1 v/v). Crystals of the previously reported racemic and homochiral forms of 2-phenylbutyramide were grown from water–acetonitrile solution in 1:1 volume ratio [Khrustalev et al. (2014). Cryst. Growth Des. 14, 3360–3369]. While the previously reported racemic and enantiopure forms of the title compound adopt very similar supramolecular structures (hydrogen-bonded ribbons), the new racemic polymorph is stabilized by a single N—H⋯O hydrogen bond that links molecules into chains along the c-axis direction with an antiparallel (centrosymmetric) packing in the crystal. Hirshfeld molecular surface analysis was employed to compare the intermolecular interactions in the polymorphs of the title compound. Full Article text
anal Hirshfeld surface analysis and crystal structure of N-(2-methoxyphenyl)acetamide By scripts.iucr.org Published On :: 2019-05-21 The title compound, C9H11NO2, was obtained as unexpected product from the reaction of (4-{2-benzyloxy-5-[(E)-(3-chloro-4-methylphenyl)diazenyl]benzylidene}-2-phenyloxazol-5(4H)-one) with 2-methoxyaniline in the presence of acetic acid as solvent. The amide group is not coplanar with the benzene ring, as shown by the C—N—C—O and C—N—C—C torsion angles of −2.5 (3) and 176.54 (19)°, respectively. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (53.9%), C⋯H/H⋯C (21.4%), O⋯H/H⋯O (21.4%) and N⋯H/H⋯N (1.7%) interactions. Full Article text