lc OECD welcomes measures adopted by Spain to advance integrity By www.oecd.org Published On :: Thu, 16 Apr 2015 11:00:00 GMT The OECD welcomed the legislative package on democratic regeneration recently approved by the Spanish Parliament in order to fight corruption and promote both integrity and transparency in political activities and institutions. Full Article
lc OECD Secretary-General Angel Gurría welcomes Brazil’s commitment to improving education and playing greater role in PISA Programme By www.oecd.org Published On :: Mon, 21 Oct 2013 20:00:00 GMT OECD Secretary-General Angel Gurría today welcomed Brazil’s further engagement with the Organisation’s world-leading global education assessment programme (PISA) during a signing ceremony in Brasilia with Brazil’s Minister for Education Aloízio Mercadante. Full Article
lc Canada Welcomes the Teaching Profession (OECD Education Today Blog) By oecdeducationtoday.blogspot.fr Published On :: Thu, 12 Mar 2015 12:51:00 GMT by J. Alan McIsaac (Vice-Chair, Council of Ministers of Education, Canada (CMEC), Minister, Education and Early Childhood Development, Prince Edward Island) Full Article
lc Do labour markets welcome shorter tertiary degrees? (OECD Education Today Blog) By oecdeducationtoday.blogspot.fr Published On :: Tue, 23 Aug 2016 15:59:00 GMT At the turn of this century, two different models of higher education programmes prevailed in the world. Full Article
lc Sydney Airport worker is gouged in the eye by a FALCON that was living in a Qantas plane hangar By www.dailymail.co.uk Published On :: Thu, 31 Oct 2019 06:02:33 GMT A worker at the Sydney Airport almost lost an eye after a peregrine falcon gouged at his eyes while he was completing duties inside of a Qantas engineering hangar. Full Article
lc Primarc Tirumala Projects Llp vs Banke Behari Realcon Pvt Ltd And ... on 19 March, 2020 By indiankanoon.org Published On :: Thu, 19 Mar 2020 00:00:00 +0530 Appearance: Mr. Snehashis Sen, Adv. ...for the petitioner. The Court : At the instance of the petitioner the matter is appearing today under the heading "To Be Mentioned" for correction of a typographical error crept in the order dated March 11, 2020. By the said order this Court disposed of the application, AP No.49 of 2020. Let the amount of money mentioned in the third line at the fourth page of the said order dated March 11, 2020 be corrected as Rs.9.8 crore in place and stead of Rs.9.2 crore. Full Article
lc Pilcom vs C.I.T West Bengal-Vii on 29 April, 2020 By indiankanoon.org Published On :: Wed, 29 Apr 2020 00:00:00 +0530 Civil Appeal No.5749 OF 2012 1. This appeal by special leave challenges the Judgment and Order dated 11.11.2010 passed by the High Court1 dismissing Income Tax Appeal No.196 of 2000 and thereby affirming the view taken by the Tribunal 2 in I.T.A.Nos. 110/Cal/1999 and 402/Cal/1999 on 04.01.2000. 1 The High Court of Judicature at Calcuttta 2 Income Tax Appellate Tribunal, Calcutta Civil Appeal No. 5749 of 2012 etc. PILCOM vs. C.I.T. West Bengal-VII 2 2. The facts leading to the filing of the proceedings before the Tribunal were set out in the Order dated 04.01.2000 as under:- Full Article
lc 'His path to redemption is long... very long': Neymar warned by PSG fans he won't be welcomed back By www.dailymail.co.uk Published On :: Sat, 14 Sep 2019 12:33:23 GMT Paris Saint-Germain's ultras have warned Neymar they are not prepared to give him a warm welcome as he prepares to return to the French side's starting line-up. Full Article
lc Jasmine Yarbrough celebrates her first Mother's Day as a mum after welcoming Harper May By www.dailymail.co.uk Published On :: Sun, 10 May 2020 05:21:09 GMT She welcomed daughter Harper May with husband Karl Stefanovic on May 1. Full Article
lc Calcutta HC steps in against corporal punishment By indiatogether.org Published On :: Sun, 14 Jun 2009 00:00:00 +0000 A division bench passed a series of orders last month while hearing a public interest litigation alleging that the West Bengal government had failed to enforce the ban against violence on children in schools. Shoma Chatterji reports. Full Article
lc RCom, Aircel announce merger; create fourth largest telco in India By timesofindia.indiatimes.com Published On :: Wed, 14 Sep 2016 19:13:52 IST Reliance Communications and Aircel will hold 50% stake each in the new combined entity, which will be listed later. Both companies will also transfer debt of Rs 14,000 crore each. As for the net worth of the new company, it’ll be around Rs 35,000 crore. Full Article
lc Shah Rukh Khan Asks Fans To Make And Send Scary Films; ‘Ghosts Are Welcome To Submit’ By www.filmibeat.com Published On :: Sun, 10 May 2020 10:26:49 +0530 Shah Rukh Khan has decided to promote his upcoming production, Betaal, in a fun way. The Badshah of Bollywood is asking fans to channel their inner filmmakers during the lockdown and shoot scary films at home. He announced that winners of Full Article
lc Shah Rukh Khan Asks Fans To Make And Send Scary Films; ‘Ghosts Are Welcome To Submit’ By www.filmibeat.com Published On :: Sun, 10 May 2020 10:26:49 +0530 Shah Rukh Khan has decided to promote his upcoming production, Betaal, in a fun way. The Badshah of Bollywood is asking fans to channel their inner filmmakers during the lockdown and shoot scary films at home. He announced that winners of Full Article
lc Wheelchair powered without hands debuts at CES By feeds.reuters.com Published On :: Wed, 12 Jan 4400 02:29:44 +0530 Intel and Hoobox Robotics have teamed up to create the Wheelie 7 that responds to facial expressions. Dan Fastenberg reports. Full Article
lc COVID-19 Lockdown: 9 Ways To Manage Alcohol Withdrawal Symptoms By www.boldsky.com Published On :: Fri, 24 Apr 2020 11:19:28 +0530 After the lockdown was declared across the country, doctors have seen a sudden surge in patients facing alcohol withdrawal symptoms. The reason being the closing of liquor shops. In certain parts of the country, there has been a sudden increase in Full Article
lc Taliban wants positive relationship with India, welcomes New Delhi's contribution in Afghanistan By www.dnaindia.com Published On :: Sat, 09 May 2020 17:52:00 GMT We would like to have positive relations with neighbouring countries including India, said Taliban's spokesperson. Full Article India
lc The theory of the submarine telegraph and telephone cable / by H. W. Malcolm By library.mit.edu Published On :: Sun, 2 Feb 2014 06:35:43 EST Archives, Room Use Only - TK5621.M35 1917 Full Article
lc 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
lc People more likely to opt for non-alcoholic drinks if availability greater By www.newkerala.com Published On :: Sun, 10 May 2020 07:24:02 +0530 Full Article
lc Falcons' Allen says idea of practice is 'nerve-racking' By sports.yahoo.com Published On :: Sat, 09 May 2020 14:52:05 GMT Ricardo Allen didn't budge when Georgia was one of the first states to open businesses during the coronavirus pandemic. The Atlanta Falcons safety believes it is smart to stay home. The NFL has set protocols for reopening team facilities and has made a 2020 season seem more real by releasing schedules this week. Full Article article Sports
lc Kem Cho Trump! Ahmedabad all set to welcome US Prez By www.rediff.com Published On :: Thu, 20 Feb 2020 10:30:15 +0530 Here's how Ahmedabad is decked up to welcome Mr and Mrs Trump. Full Article Ahmedabad Narendra Damodardas Modi Donald J Trump Gandhi US Prez FLOTUS POTUS PTI Photo ANI Photo Harsh Vardhan Shringla Motera Sabarmati Ashram Mrs Trump Air Force India Kasturba
lc Hugs and dandiya: Modi welcomes Trump to India By www.rediff.com Published On :: Mon, 24 Feb 2020 15:17:51 +0530 Prime Minister Narendra Modi, who reached Ahmedabad over an hour before Trump did, was present at the airport to welcome the US president at the airport. Full Article Narendra Modi Trump Sardar Vallabhbhai Patel Ahmedabad United States NAMASTE Air Force Melania India
lc Trump gets ceremonial welcome at Rashtrapati Bhavan By www.rediff.com Published On :: Tue, 25 Feb 2020 11:11:36 +0530 President Ram Nath Kovind and Prime Minister Narendra Modi welcomed Trump and First Lady Melania Trump at the Rashtrapati Bhavan. Full Article Rashtrapati Bhavan Ram Nath Kovind Melania Trump Narendra Modi Donald Trump United States Savita Kovind NAMASTE IMAGE New Delhi India
lc Delhi violence toll up to 42, some signs of normalcy By www.rediff.com Published On :: Fri, 28 Feb 2020 21:16:35 +0530 Nearly 7,000 paramilitary forces have been deployed in the affected areas of the northeast district since Monday. Full Article northeast Delhi PTI Photo Delhi health department IMAGE Arun
lc Showing their balcony spirit: Hope during COVID-19 By www.rediff.com Published On :: Wed, 25 Mar 2020 08:37:35 +0530 From dancing to playing musical instruments to exercising... balconies across the world have become the hospot as people continue to quarantine and self-isolate themselves at homes to fight against the coronavirus pandemic. Full Article
lc Hero's welcome for cop whose hand was chopped off By www.rediff.com Published On :: Thu, 30 Apr 2020 19:42:26 +0530 Before being discharged from PGIMER, Punjab Police chief Dinkar Gupta handed over to Singh his son Arshpreet's appointment letter as a constable in the force. Full Article Harjeet Singh Punjab Police Patiala Senior Superintendent of Police Mandeep Singh Sidhu PGIMER DGP Dinkar Gupta PGMIR PTI Photo Arshpreet Singh IMAGE Nihangs Chandigarh India
lc Taliban wants positive relationship with India, welcomes New Delhi's c... By Published On :: Taliban wants positive relationship with India, welcomes New Delhi's c... Full Article
lc Karnataka: Bar owners welcome state govt move to allow pubs, bars , restaurants to sell liquor By www.newkerala.com Published On :: Sun, 10 May 2020 09:12:02 +0530 Full Article
lc KMC Mayor to act as caretaker Board of Administrator for four weeks: Calcutta HC By www.newkerala.com Published On :: Sat, 09 May 2020 06:16:02 +0530 Full Article
lc Only 20 people can attend funeral, but 1000 can gather near alcohol shops: Sanjay Raut By www.newkerala.com Published On :: Sat, 09 May 2020 21:24:01 +0530 Full Article
lc Welcome indicator: Only 2% of Covid-19 beds occupied in Karnataka | Bengaluru News - Times of India By Published On :: Welcome indicator: Only 2% of Covid-19 beds occupied in Karnataka | Bengaluru News - Times of India Full Article
lc Badal welcomes Farooq's release By www.newkerala.com Published On :: Sun, 15 Mar 2020 11:41:01 +0530 Full Article
lc Parkash Badal welcomes Farooq Abdullah's release from detention By www.newkerala.com Published On :: Mon, 16 Mar 2020 09:12:01 +0530 Full Article
lc Spoke to Farooq Abdullah, welcome him back: Punjab CM By www.newkerala.com Published On :: Mon, 16 Mar 2020 15:14:01 +0530 Full Article
lc Man murdered in Gummidipoondi over alcohol By www.thehindu.com Published On :: Sun, 10 May 2020 00:09:23 +0530 Munusamy, 26, was reportedly murdered in Gummidipoondi on Friday, by his neighbour Sanjay after a fight broke out between them, since the former refus Full Article Tamil Nadu
lc Congress picks two for MLC polls By www.thehindu.com Published On :: Sun, 10 May 2020 02:33:32 +0530 In a surprising turn of events on Saturday, the Congress announced two candidates for the May 21 Legislative Council polls, indicating that it is in n Full Article Other States
lc The competition between dehydrogenation and dehydration reactions for primary and secondary alcohols over gallia: unravelling the effects of molecular and electronic structure via a two-pronged theoretical/experimental approach By feeds.rsc.org Published On :: Catal. Sci. Technol., 2020, Advance ArticleDOI: 10.1039/C9CY02603G, PaperLorella Izzo, Tommaso Tabanelli, Fabrizio Cavani, Paola Blair Vàsquez, Carlo Lucarelli, Massimo MellaThe relative dehydrogenation/dehydration reactivity imparted by nanostructured gallium(III) oxide on alcohols was investigated via electronic structure calculations, reactivity tests and DRIFT-IR spectroscopy.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
lc British Geological Survey welcomes visit from Rushcliffe MP - Agg-Net By www.agg-net.com Published On :: Thu, 13 Feb 2020 08:00:00 GMT British Geological Survey welcomes visit from Rushcliffe MP Agg-Net Full Article
lc Crystal structure of a salt with a protonated sugar cation and a cobalt(II) complex anion: (GlcN–H, K)[Co(NCS)4]·2H2O By scripts.iucr.org Published On :: 2019-09-06 The title compound, d-(+)-glucosammonium potassium tetrathiocyanatocobaltate(II) dihydrate, K(C6H14NO5)[Co(NCS)4]·2H2O or (GlcNH)(K)[Co(NCS)4]·2H2O, has been obtained as a side product of an incomplete salt metathesis reaction of d-(+)-glucosamine hydrochloride (GlcN·HCl) and K2[Co(NCS)4]. The asymmetric unit contains a d-(+)-glucosammonium cation, a potassium cation, a tetraisothiocyanatocobalt(II) complex anion and two water molecules. The water molecules coordinate to the potassium cation, which is further coordinated via three short K+⋯SCN− contacts involving three [Co(NCS)4]2− complex anions and via three O atoms of two d-(+)-glucosammonium cations, leading to an overall eightfold coordination around the potassium cation. Hydrogen-bonding interactions between the building blocks consolidate the three-dimensional arrangement. Full Article text
lc 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
lc Some chalcones derived from thiophene-3-carbaldehyde: synthesis and crystal structures By scripts.iucr.org Published On :: 2019-06-04 The synthesis, spectroscopic data and crystal and molecular structures of four 3-(3-phenylprop-1-ene-3-one-1-yl)thiophene derivatives, namely 1-(4-hydroxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C13H10O2S, (1), 1-(4-methoxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C14H12O2S, (2), 1-(4-ethoxyphenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C15H14O2S, (3), and 1-(4-bromophenyl)-3-(thiophen-3-yl)prop-1-en-3-one, C13H9BrOS, (4), are described. The four chalcones have been synthesized by reaction of thiophene-3-carbaldehyde with an acetophenone derivative in an absolute ethanol solution containing potassium hydroxide, and differ in the substituent at the para position of the phenyl ring: –OH for 1, –OCH3 for 2, –OCH2CH3 for 3 and –Br for 4. The thiophene ring in 4 was found to be disordered over two orientations with occupancies 0.702 (4) and 0.298 (4). The configuration about the C=C bond is E. The thiophene and phenyl rings are inclined by 4.73 (12) for 1, 12.36 (11) for 2, 17.44 (11) for 3 and 46.1 (6) and 48.6 (6)° for 4, indicating that the –OH derivative is almost planar and the –Br derivative deviates the most from planarity. However, the substituent has no real influence on the bond distances in the α,β-unsaturated carbonyl moiety. The molecular packing of 1 features chain formation in the a-axis direction by O—H⋯O contacts. In the case of 2 and 3, the packing is characterized by dimer formation through C—H⋯O interactions. In addition, C—H⋯π(thiophene) interactions in 2 and C—H⋯S(thiophene) interactions in 3 contribute to the three-dimensional architecture. The presence of C—H⋯π(thiophene) contacts in the crystal of 4 results in chain formation in the c-axis direction. The Hirshfeld surface analysis shows that for all four derivatives, the highest contribution to surface contacts arises from contacts in which H atoms are involved. Full Article text
lc Synthesis and crystal structure of calcium hydrogen phosphite, CaHPO3 By scripts.iucr.org Published On :: 2019-06-14 The hydrothermal synthesis and crystal structure of the simple inorganic compound CaHPO3, which crystallizes in the chiral space group P43212, are reported. The structure is built up from distorted CaO7 capped trigonal prisms and HPO3 pseudo pyramids, which share corners and edges to generate a three-dimensional network. Full Article text
lc 5-Methyl-1,3-phenylene bis[5-(dimethylamino)naphthalene-1-sulfonate]: crystal structure and DFT calculations By scripts.iucr.org Published On :: 2019-06-28 The title compound, C31H30N2S2O6, possesses crystallographically imposed twofold symmetry with the two C atoms of the central benzene ring and the C atom of its methyl substituent lying on the twofold rotation axis. The two dansyl groups are twisted away from the plane of methylphenyl bridging unit in opposite directions. The three-dimensional arrangement in the crystal is mainly stabilized by weak hydrogen bonds between the sulfonyl oxygen atoms and the hydrogen atoms from the N-methyl groups. Stacking of the dansyl group is not observed. From the DFT calculations, the HOMO–LUMO energy gap was found to be 2.99 eV and indicates n→π* and π→π* transitions within the molecule. Full Article text
lc Crystal structure, DFT calculation, Hirshfeld surface analysis and energy framework study of 6-bromo-2-(4-bromophenyl)imidazo[1,2-a]pyridine By scripts.iucr.org Published On :: 2019-10-03 The title imidazo[1,2-a] pyridine derivative, C13H8Br2N2, was synthesized via a single-step reaction method. The title molecule is planar, showing a dihedral angle of 0.62 (17)° between the phenyl and the imidazo[1,2-a] pyridine rings. An intramolecular C—H⋯N hydrogen bond with an S(5) ring motif is present. In the crystal, a short H⋯H contact links adjacent molecules into inversion-related dimers. The dimers are linked in turn by weak C—H⋯π and slipped π–π stacking interactions, forming layers parallel to (110). The layers are connected into a three-dimensional network by short Br⋯H contacts. Two-dimensional fingerprint plots and three-dimensional Hirshfeld surface analysis of the intermolecular contacts reveal that the most important contributions for the crystal packing are from H⋯Br/Br⋯H (26.1%), H⋯H (21.7%), H⋯C/C⋯H (21.3%) and C⋯C (6.5%) interactions. Energy framework calculations suggest that the contacts formed between molecules are largely dispersive in nature. Analysis of HOMO–LUMO energies from a DFT calculation reveals the pure π character of the aromatic rings with the highest electron density on the phenyl ring, and σ character of the electron density on the Br atoms. The HOMO–LUMO gap was found to be 4.343 eV. Full Article text
lc Crystal structure, Hirshfeld surface analysis and PIXEL calculations of a 1:1 epimeric mixture of 3-[(4-nitrobenzylidene)amino]-2(R,S)-(4-nitrophenyl)-5(S)-(propan-2-yl)imidazolidin-4-one By scripts.iucr.org Published On :: 2019-10-29 A 1:1 epimeric mixture of 3-[(4-nitrobenzylidene)amino]-2(R,S)-(4-nitrophenyl)-5(S)-(propan-2-yl)imidazolidin-4-one, C19H19N5O5, was isolated from a reaction mixture of 2(S)-amino-3-methyl-1-oxobutanehydrazine and 4-nitrobenzaldehyde in ethanol. The product was derived from an initial reaction of 2(S)-amino-3-methyl-1-oxobutanehydrazine at its hydrazine group to provide a 4-nitrobenzylidene derivative, followed by a cyclization reaction with another molecule of 4-nitrobenzaldehyde to form the chiral five-membered imidazolidin-4-one ring. The formation of the five-membered imidazolidin-4-one ring occurred with retention of the configuration at the 5-position, but with racemization at the 2-position. In the crystal, N—H⋯O(nitro) hydrogen bonds, weak C—H⋯O(carbonyl) and C—H⋯O(nitro) hydrogen bonds, as well as C—H⋯π, N—H⋯π and π–π interactions, are present. These combine to generate a three-dimensional array. Hirshfeld surface analysis and PIXEL calculations are also reported. Full Article text
lc Conversion of diarylchalcones into 4,5-dihydropyrazole-1-carbothioamides: molecular and supramolecular structures of two precursors and three products By scripts.iucr.org Published On :: 2020-02-14 Chalcones of type 4-XC6H4C(O)CH=CHC6H4(OCH2CCH)-4, where X = Cl, Br or MeO, have been converted to the corresponding 4,5-dihydropyrazole-1-carbothioamides using a cyclocondensation reaction with thiosemicarbazide. The chalcones 1-(4-chlorophenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one, C18H13ClO2, (I), and 1-(4-bromophenyl)-3-[4-(prop-2-ynyloxy)phenyl]prop-2-en-1-one, C18H13BrO2, (II), are isomorphous, and their molecules are linked into sheets by two independent C—H⋯π(arene) interactions, both involving the same aryl ring with one C—H donor approaching each face. In each of the products (RS)-3-(4-chlorophenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide, C19H16ClN3OS, (IV), (RS)-3-(4-bromophenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide, C19H16BrN3OS, (V), and (RS)-3-(4-methoxyphenyl)-5-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydropyrazole-1-carbothioamide, C20H19N3O2S, (VI), the reduced pyrazole ring adopts an envelope conformation with the C atom bearing the 4-prop-2-ynyloxy)phenyl substituent, which occupies the axial site, displaced from the plane of the four ring atoms. Compounds (IV) and (V) are isomorphous and their molecules are linked into chains of edge-fused rings by a combination of N—H⋯S and C—H⋯S hydrogen bonds. The molecules of (VI) are linked into sheets by a combination of N—H⋯S, N—H⋯N and C—H⋯π(arene) hydrogen bonds. Comparisons are made with the structures of some related compounds. Full Article text
lc Structural, Hirshfeld and DFT studies of conjugated D–π–A carbazole chalcone crystal By scripts.iucr.org Published On :: 2020-02-18 A new conjugated carbazole chalcone compound, (E)-3-[4-(9,9a-dihydro-8aH-carbazol-9-yl)phenyl]-1-(4-nitrophenyl)prop-2-en-1-one (CPNC), C27H18N2O3, was synthesized using a Claisen–Schmidt condensation reaction. CPNC crystallizes in the monoclinic non-centrosymmetric space group Cc and adopts an s-cis conformation with respect to the ethylenic double bonds (C=O and C=C). The crystal packing features C—H⋯O and C—H⋯π interactions whose percentage contribution was quantified by Hirshfeld surface analysis. Quantum chemistry calculations including geometrical optimization and molecular electrostatic potential (MEP) were analysed by density functional theory (DFT) with a B3LYP/6–311 G++(d,p) basis set. Full Article text
lc Unexpected formation of a co-crystal containing the chalcone (E)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one and the keto–enol tautomer (Z)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophe By scripts.iucr.org Published On :: 2020-03-03 The title crystal structure is assembled from the superposition of two molecular structures, (E)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-2-en-1-one, C12H9ClOS2 (93%), and (Z)-1-(5-chlorothiophen-2-yl)-3-(3-methylthiophen-2-yl)prop-1-en-1-ol, C12H11ClOS2 (7%), 0.93C12H9ClOS2·0.07C12H11ClOS2. Both were obtained from the reaction of 3-methylthiophene-2-carbaldehyde and 1-(5-chlorothiophen-2-yl)ethanone. In the extended structure of the major chalcone component, molecules are linked by a combination of C—H⋯O/S, Cl⋯Cl, Cl⋯π and π–π interactions, leading to a compact three-dimensional supramolecular assembly. Full Article text
lc Synthesis, crystal structure, DFT calculations and Hirshfeld surface analysis of 3-butyl-2,6-bis(4-fluorophenyl)piperidin-4-one By scripts.iucr.org Published On :: 2020-04-09 The title compound, C21H23F2NO, consists of two fluorophenyl groups and one butyl group equatorially oriented on a piperidine ring, which adopts a chair conformation. The dihedral angle between the mean planes of the phenyl rings is 72.1 (1)°. In the crystal, N—H⋯O and weak C—H⋯F interactions, which form R22[14] motifs, link the molecules into infinite C(6) chains propagating along [001]. A weak C—H⋯π interaction is also observed. A Hirshfeld surface analysis of the crystal structure indicates that the most significant contributions to the crystal packing are from H⋯H (53.3%), H⋯C/C⋯H (19.1%), H⋯F/F⋯H (15.7%) and H⋯O/O⋯H (7.7%) contacts. Density functional theory geometry-optimized calculations were compared to the experimentally determined structure in the solid state and used to determine the HOMO–LUMO energy gap and compare it to the UV–vis experimental spectrum. Full Article text