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The selective recognition of tyrosine residues in peptides is an appealing approach to inhibiting their tyrosine kinase (TK)‐mediated phosphorylation. Herein, we describe pseudopeptidic cages that efficiently protect substrates from the action of the Src TK enzyme, precluding the corresponding Tyr phosphorylation. Fluorescence emission titrations show that the most efficient cage inhibitors strongly bind the peptide substrates with a very good correlation between the binding constant and the inhibitory potency. Structural insights and additional control experiments further support the proposed mechanism of selective supramolecular protection of the substrates. Moreover, the approach also works in a completely different kinase‐substrate system. These results illustrate the potential of supramolecular complexes for the efficient and selective modulation of TK signaling., How to spare Tyr: The selective recognition of tyrosine residues by pseudopeptidic cages protects the substrates from Src kinase‐promoted phosphorylation. The Tyr kinase‐inhibiting activity of the cages can be satisfactorily explained by the formation of host‐guest complexes. This supramolecular approach represents an appealing alternative to modulating Tyr kinase activity by substrate recognition.

Ligand‐based NMR techniques to study protein–ligand interactions are potent tools in drug design. Saturation transfer difference (STD) NMR spectroscopy stands out as one of the most versatile techniques, allowing screening of fragments libraries and providing structural information on binding modes. Recently, it has been shown that a multi‐frequency STD NMR approach, differential epitope mapping (DEEP)‐STD NMR, can provide additional information on the orientation of small ligands within the binding pocket. Here, the approach is extended to a so‐called DEEP‐STD NMR fingerprinting technique to explore the binding subsites of cholera toxin subunit B (CTB). To that aim, the synthesis of a set of new ligands is presented, which have been subject to a thorough study of their interactions with CTB by weak affinity chromatography (WAC) and NMR spectroscopy. Remarkably, the combination of DEEP‐STD NMR fingerprinting and Hamiltonian replica exchange molecular dynamics has proved to be an excellent approach to explore the geometry, flexibility, and ligand occupancy of multi‐subsite binding pockets. In the particular case of CTB, it allowed the existence of a hitherto unknown binding subsite adjacent to the GM1 binding pocket to be revealed, paving the way to the design of novel leads for inhibition of this relevant toxin., Fingerprinting: A powerful protocol by using NMR spectroscopy and molecular dynamics to study multi‐subsite binding pockets has been developed. For cholera toxin subunit B (CTB), the combination of differential epitope mapping saturation transfer difference (DEEP‐STD) NMR, STD competition experiments, transfer‐NOESY, and Hamiltonian replica exchange molecular dynamics (HREMD) unveiled the presence of a novel subsite adjacent to the known subsites of GM1 on CTB.

Choosing the optimal catalyst for a new transformation is challenging because the ideal molecular requirements of the catalyst for one reaction do not always simply translate to another. Large groups at the 3,3′ positions of the binaphthol rings are important for efficient stereoinduction but if they are too large this can lead to unusual or poor results. By applying a quantitative steric assessment of the substituents at the 3,3′ positions of the binaphthol ring, we have systematically studied the effect of modulating this group on enantioselectivity for a wide range of reactions involving imines, and verified this analysis using ONIOM calculations. We have shown that in most reactions, the stereochemical outcome depends on both proximal and remote sterics. Summarising detailed calculations into a simple qualitative model identifies and explains the steric features required for high selectivity. This model is consistent with seventy seven papers reporting reactions (over 1000 transformations in total), and provides a straightforward decision tree for selecting the best catalyst.

A comparative study on the self‐assembly of sexiphenyl‐dicarbonitrile on highly oriented pyrolytic graphite and single‐layer graphene on Cu(111) is presented. Despite an overall low molecule–substrate interaction, the close‐packed structures exhibit a peculiar shift repeating every four to five molecules. This shift has hitherto not been reported for similar systems and is hence a unique feature induced by the graphitic substrates.

Fish oil rich in polyunsaturated omega-3 fatty acids is extracted in high yield from anchovy filleting waste using d-limonene as green biosolvent in a simple solid-liquid extraction performed by mechanically stirring and maceration followed by limonene removal via evaporation under reduced pressure. As limonene is renewably obtained from waste orange peel, this method closes the materials cycle and establishes a circular economy process to obtain high quality fish oil from biowaste available worldwide in several million t/year amount. Significant economic, social and environmental benefits are anticipated.

A new low-energy pathway is reported for the electrochemical reduction of CO2 to formate and syngas at low overpotentials, utilizing a reactive ionic liquid as the solvent. The superbasic tetraalkyl phosphonium ionic liquid [P66614][124Triz] is able to chemisorb CO2 through equimolar binding of CO2 with the 1,2,4-triazole anion. This chemisorbed CO2 can be reduced at silver electrodes at overpotentials as low as 0.17 V, forming formate. In contrast, physically absorbed CO2 within the same ionic liquid or in ionic liquids where chemisorption is impossible (such as [P66614][NTf2]) undergoes reduction at significantly increased overpotentials, producing only CO as the product.

The colourless complex catena-(tris((μ2-trifluoromethanesulfonato-O,O')-(acetonitrile-N))-\ praeseodym(iii)) crystallizes in the triclinic elemetary cell. The three triflate anions bridge via oxygen coordination between two Pr atoms leading to a solid state structure with chains of the type [Pr(NCMe)3-μ2(OTf)3—Pr(NCMe)3- μ2(OTf)3]n with the central metal atom in nine fold coordination of 6 O and 3 N atoms., JRC.E.6-Actinide research

Sahin, Onur/0000-0003-3765-3235 WOS: 000298966400006 PubMed: 22259585 In the title compound, C(15)H(20)N(2)O(6)S, the C-SO(2)-NH-C torsion angle is 64.54 (14)degrees. In the molecule, there is a bifurcated N-H center dot center dot center dot(O,O) hydrogen bond, forming S(7) rings. In the crystal, inversion dimers are formed via O-H center dot center dot center dot O hydrogen bonds involving the carboxyl group, so forming R(2)(2)(8) rings. These dimers are further linked via pairs of C-H center dot center dot center dot O hydrogen bonds, forming a C(6) chain propagating along the c-axis direction.

Dege, Necmi/0000-0003-0660-4721; SOYLU, SERKAN M/0000-0002-8440-1260 WOS: 000301059200017 PubMed: 22346988 In the title conpound, C16H12N2O2S, the 1-benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 53.36 (6)degrees. The molecular conformation features a short C-H center dot center dot center dot N contact. There are no significant intermolecular contacts. Ondokuz Mayis UniversityOndokuz Mayis University; Giresun UniversityGiresun University The authors thank Ondokuz Mayis University and the Giresun University Research Fund for financial support of this study.

WOS: 000301059200140 PubMed: 22347111 In the title compound, C7H6N2O4, an intramolecular N-H center dot center dot center dot O hydrogen bond generates an S(6) ring. In the crystal, inversion dimers linked by pairs of O-H center dot center dot center dot O hydrogen bonds generate R-2(2)(8) loops. Intermolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds then link the dimers, generating R-3(3)(16) R-2(1)(6) motifs. The whole molecule is essentially planar, with the greatest deviation from the mean plane being 0.065 (2) angstrom. Faculty of Arts and Sciences, Ondokuz Mayis University, TurkeyOndokuz Mayis University [F. 279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS II diffractometer (purchased under grant F. 279 of the University Research Fund).

ceylan, umit/0000-0002-1461-9889 WOS: 000294615300013 PubMed: 22091038 In the title compound, C13H12N2O2S, the dihedral angle between the benzene and thiophene rings is 36.72 (8)degrees. An intermolecular C-H center dot center dot center dot pi interaction contributes to the stability of the crystal structure. University Research Fund [F279] The authors thank Professor Dr Orhan Buyukgungor for his help with the data collection and acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant No. F279 of the University Research Fund).

WOS: 000287216300001 PubMed: 21522998 In the molecular structure of the title hydrazide derivative, C27H24ClN3OS, the acetohydrazide group is approximately planar, with a maximum deviation of 0.017 (3) angstrom. The dihedral angle between the naphthylene system and the phenyl ring is 78.91 (18)degrees. The crystal structure is stabilized by one weak intermolecular C-H center dot center dot center dot O hydrogen bond and two aliphatic C-H center dot center dot center dot pi hydrogen-bonding associations. Research Center of Ondokuz Mayis University [F-461] This study was supported financially by the Research Center of Ondokuz Mayis University (Project No. F-461).

A new crystalline form of 2,6-dimethoxybenzoic acid, C9H10O4, crystallizing in a tetragonal unit cell has been identified during screening for co-crystals. The asymmetric unit comprises a non-planar independent molecule with a synplanar conformation of the carboxy group. The sterically bulky o-methoxy substituents force the carboxy group to be twisted away from the plane of the benzene ring by 65.72 (15)°. The carboxy group is disordered over two sites about the C—C bond [as indicated by the almost equal C—O distances of 1.254 (3) and 1.250 (3) Å], the occupancies of the disordered carboxym H atoms being 0.53 (5) and 0.47 (5). In the known orthorhombic form reported by Swaminathan et al. [Acta Cryst. (1976), B32, 1897–1900], due to the antiplanar conformation adopted by the OH group, the molecular components are associated in the crystal in chains stabilized by linear O—H...O hydrogen bonds. However, in the new tetragonal polymorph, molecules form dimeric units via pairs of O—H...O hydrogen bonds between the carboxy groups.

In the title molecule, C18H12N2O4S, the carbazole skeleton is nearly planar [maximum deviation = 0.037 (1) A] and is oriented at a dihedral angle of 73.73 (5)degrees with respect to the benzene ring. An intramolecular C-H...O hydrogen bond links a nitro O atom to the carbazole skeleton. In the crystal, intermolecular C-H...O hydrogen bonds link the molecules into a three-dimensional network. pi-pi contacts between inversion-related benzene rings [centroid-centroid distance = 3.7828 (8) A] and two weak C-H...pi interactions may also stabilize the structure. Scientific & Technological Research Council of TurkeyTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [TUBITAK-110T516] The authors are indebted to Anadolu University and the Medicinal Plants and Medicine Research Centre of Anadolu University, Eskisehir, Turkey, for the use of the X-ray diffractometer. This work was supported financially by the Scientific & Technological Research Council of Turkey (grant No. TUBITAK-110T516).

Demirtas, Gunes/0000-0001-9953-4026; Dege, Necmi/0000-0003-0660-4721; WOS: 000291215800029 PubMed: 21754593 In the title compound, [Zn(C7H3NO4)(C10H9N3)(H2O)]center dot H2O, the ZnII atom has a distorted octahedral coordination geometry. One of the water molecules is coordinated with the ZnII ion and this molecule forms an O-H...O interaction with the lattice water molecule. The pyridine-2,6-dicarboxylate ligand is almost planar (r.m.s. deviation = 0.0242 A). In the crystal, C-H...O, C-H...N, O-H...O and N-H...O hydrogen bonds are present. Ondokuz Mayis UniversityOndokuz Mayis University The authors thank the Ondokuz Mayis University Research Fund for financial support.

WOS: 000285628900228 PubMed: 21522655 In the title compound, C19H22N2O2, the morpholine ring adopts an almost perfect normal chair conformation with puckering parameters Q(T), theta and phi of 0.5642 (18) angstrom, 177.32 (17) and phi = 10 (4)degrees, respectively. The two benzene rings make a dihedral angle of 42.67 (8)degrees with each other. An intramolecular O-H center dot center dot center dot N hydrogen bond helps to stabilize the molecular conformation. Aromatic C-H center dot center dot center dot pi interactions and pi-pi stacking interactions [centroid-centroid distance = 3.6155 (15) angstrom] between the benzene rings contribute to the stabilization of the crystal structure. Shiraz University Research Council [89-GR-SC-23] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund). AJ, HS, SATB and MA thank the Shiraz University Research Council for financial support (grant No. 89-GR-SC-23).

WOS: 000287034000178, PubMed ID: 21522985, In the title compound, C16H14N4O4S center dot H2O, the benzene and pyridine rings make a dihedral angle of 85.8 (1)degrees. Both enantiomers of the chiral title compound are statistically disordered over the same position in the unit cell. The methyl and carbonyl group attached to the stereogenic center (C-5 of the thiazolidine ring) were therefore refined with common site-occupation factors of 0.531 (9) and 0.469 (9), respectively, for each stereoisomer. In the crystal, intermolecular N-H center dot center dot center dot O, O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds link the molecules, forming a three-dimensional supramolecular network. The crystal structure further shows pi-pi stacking interactions [centroid-centroid distance = 3.5063 (13) angstrom] between the pyridine rings., University Research Fund [F.279], The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund). HD and SO acknowledge the Scientific Research Projects Coordination Unit of Istanbul University (Project number T-3691).

In the title compound, [MoBr(2)(C(12)H(11)N(2))(C(12)H(10)N(2))(C(5)H(7)O(2))], the Mo(VI) atom is six-coordinated in a distorted octa-hedral geometry by two N atoms from the diphenyl-hydrazide(1-) and diphenyl-hydrazide(2-) ligands, two O atoms from a bidentate acetyl-acetonate ligand and two Br(-) ions. The mol-ecules form an inversion dimer via a pair of weak C-H⋯O hydrogen bonds and a π-π stacking inter-action with a centroid-centroid distance of 3.7401 (12) Å. Weak intra-molecular C-H⋯Br inter-actions and an intra-molecular π-π stacking inter-action with a centroid-centroid distance of 3.8118 (15) Å are also observed.

WOS: 000287820000167, PubMed: 21522394, In the crystal structure of the title compound, C20H20OP+center dot Cl-, the cations and anions are linked by intermolecular CH center dot center dot center dot Cl and O-H center dot center dot center dot Cl hydrogen bonds into chains running parallel to the b axis. In the cation, the hydroxyethyl group is disordered over two orientations with site-occupancy factors of 0.554 (4) and 0.446 (4)., BAP Selcuk University in TurkeySelcuk University; University Research Fund [F279], This work was financially supported by the BAP Selcuk University in Turkey. The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant No. F279 of the University Research Fund).

Ozdemir, Namik/0000-0003-3371-9874; WOS: 000291308500155 PubMed: 21754563 In the title molecular salt, C17H17N5+center dot 2ClO(4), the dihedral angles between the fused-ring system and the pendant five- and six-membered heterocyclic rings are 6.4 (2) and 41.29 (19)degrees, respectively. The O atoms of both perchlorate anions are disordered over two sets of sites with occupancy ratios of 0.614 (8):0.386 (8) and 0.591 (7):0.409 (7). An intramolecular C-H center dot center dot center dot N contact occurs in the cation. In the crystal, the components are linked by N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds and pi-pi stacking interactions [centroid-centroid separation = 3.642 (3) angstrom]. Scientific and Technological Research Council of TurkeyTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) [104 T389] Financial support received from the Scientific and Technological Research Council of Turkey research program 1001 grant for 104 T389 is gratefully acknowledged

WOS: 000287820000189 PubMed: 21522416 In the title compound, C26H28FN5O3, the morpholine ring adopts a chair conformation. The piperazine ring is puckered [Q(T) = 0.5437 (15) angstrom, theta = 8.89 (15) and phi = 357.2 (11)degrees]. The 1,6-dihydropyridazine ring makes dihedral angles of 28.03 (7) and 77.46 (7)degrees with the phenyl and benzene rings, respectively. In the crystal, molecules are linked along the c axis by C-H center dot center dot center dot O interactions and are flattened parallel to the ac plane. C-H center dot center dot center dot pi interactions also contribute to the stability of the structure. Faculty of Arts and Sciences, Ondokuz Mayis University, TurkeyOndokuz Mayis University [F. 279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F. 279 of the University Research Fund).

WOS: 000287820000165 PubMed: 21522392 Theere are two independent molecules in the asymmetric unit of the title compound, C14H11FN2O2, each with a trans configuration with respect to the azo double bond. The dihedral angle between the aromatic rings is 17.21 (2)degrees in one molecule and 19.06 (2)degrees in the other. Each of the independent molecules has an intramolecular O-H center dot center dot center dot O hydrogen bond. In the crystal, molecules are stacked along [100]. University Research Fund [F.279] The authors thank Professor Magnus Rueping of RWTH Aachen University, Germany, for helpful discussions. They also acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS II diffractometer (purchased under grant F.279 of the University Research Fund).

Made available in DSpace on 2013-08-28T14:09:41Z (GMT). No. of bitstreams: 1 WOS000277240600116.pdf: 1543546 bytes, checksum: df26afd1ac1f91ca8d33f7a572d37451 (MD5) Made available in DSpace on 2013-09-30T18:04:42Z (GMT). No. of bitstreams: 2 WOS000277240600116.pdf: 1543546 bytes, checksum: df26afd1ac1f91ca8d33f7a572d37451 (MD5) WOS000277240600116.pdf.txt: 20310 bytes, checksum: db9a922c12f49cec422c922a91faf74e (MD5) Previous issue date: 2010-05-01 Submitted by Vitor Silverio Rodrigues (vitorsrodrigues@reitoria.unesp.br) on 2014-05-20T13:26:27Z No. of bitstreams: 2 WOS000277240600116.pdf: 1543546 bytes, checksum: df26afd1ac1f91ca8d33f7a572d37451 (MD5) WOS000277240600116.pdf.txt: 20310 bytes, checksum: db9a922c12f49cec422c922a91faf74e (MD5) Made available in DSpace on 2014-05-20T13:26:27Z (GMT). No. of bitstreams: 2 WOS000277240600116.pdf: 1543546 bytes, checksum: df26afd1ac1f91ca8d33f7a572d37451 (MD5) WOS000277240600116.pdf.txt: 20310 bytes, checksum: db9a922c12f49cec422c922a91faf74e (MD5) Previous issue date: 2010-05-01 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) Two independent pseudo-enantiomeric molecules comprise the asymmetric unit in the title compound, C(15)H(14)O(2). While the central O-C-C-C residue approaches planarity [torsion angles = -15.8 (3) (molecule a) and 15.4 (3)degrees (molecule b)], the benzene rings are approximately orthogonal [the dihedral angles formed between the benzene rings are 62.89 (12) (molecule a) and 80.15 (12)degrees (molecule b)]. Two-dimensional arrays in the ab plane sustained by O-H center dot center dot center dot O hydrogen bonding are found in the crystal structure. Univ Estadual Paulista, UNESP, BioMat Phys Dept, BR-17033360 Bauru, SP, Brazil Univ Fed Sao Carlos, Dept Chem, BR-13565905 Sao Carlos, SP, Brazil Univ São Paulo, Fac Ciencias Farmaceut, Dept Farm, São Paulo, Brazil Univ Malaya, Dept Chem, Kuala Lumpur 50603, Malaysia Univ Estadual Paulista, UNESP, BioMat Phys Dept, BR-17033360 Bauru, SP, Brazil FAPESP: 07/59404-2 CNPq: 472237/2008-0 CNPq: 300613/2007 CNPq: 306532/2009-3 CAPES: 808/2009

Made available in DSpace on 2013-08-28T14:09:42Z (GMT). No. of bitstreams: 1 WOS000274115200234.pdf: 1050887 bytes, checksum: 444ba58c49da01d7fedcfe8b88a8ede7 (MD5) Made available in DSpace on 2013-09-30T18:04:43Z (GMT). No. of bitstreams: 2 WOS000274115200234.pdf: 1050887 bytes, checksum: 444ba58c49da01d7fedcfe8b88a8ede7 (MD5) WOS000274115200234.pdf.txt: 17809 bytes, checksum: fdb41ff8d42277530e22011c7e677641 (MD5) Previous issue date: 2010-02-01 Submitted by Vitor Silverio Rodrigues (vitorsrodrigues@reitoria.unesp.br) on 2014-05-20T13:26:28Z No. of bitstreams: 2 WOS000274115200234.pdf: 1050887 bytes, checksum: 444ba58c49da01d7fedcfe8b88a8ede7 (MD5) WOS000274115200234.pdf.txt: 17809 bytes, checksum: fdb41ff8d42277530e22011c7e677641 (MD5) Made available in DSpace on 2014-05-20T13:26:28Z (GMT). No. of bitstreams: 2 WOS000274115200234.pdf: 1050887 bytes, checksum: 444ba58c49da01d7fedcfe8b88a8ede7 (MD5) WOS000274115200234.pdf.txt: 17809 bytes, checksum: fdb41ff8d42277530e22011c7e677641 (MD5) Previous issue date: 2010-02-01 Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) The title molecule, C(12)H(12)N(2)O(6), features an E conformation about the oxime group. The methoxyimino and ester residues are effectively coplanar with each other (r.m.s. deviation for the nine non-H atoms = 0.127 angstrom) and almost orthogonal [with dihedral angles of 99.44 (13) and - 77.85 (13)degrees, respectively] to the carbonyl and nitrophenyl groups which lie to either side of this central plane. The crystal structure is consolidated by C-H center dot center dot center dot O contacts. Univ Estadual Paulista, UNESP, BioMat Phys Dept, BR-17033360 Bauru, SP, Brazil Univ Estadual Campinas, Inst Quim, BR-13083970 Campinas, SP, Brazil Univ Fed Sao Carlos, Dept Chem, BR-13562905 Sao Carlos, SP, Brazil Univ Malaya, Dept Chem, Kuala Lumpur 50603, Malaysia Univ Estadual Paulista, UNESP, BioMat Phys Dept, BR-17033360 Bauru, SP, Brazil

WOS: 000279389400018, PubMed ID: 21587984, The title compound, C(18)H(23)N(2)Si(+)center dot Cl(-)center dot H(2)O, was synthesized from 1-[(trimethylsilyl)methyl]benzimidazole and benzyl chloride in dimethylformamide. The benzimidazole ring system is approximately planar, with a maximum deviation of 0.022 (2) angstrom, and makes an angle of 74.80 (12)degrees with the phenyl ring. The crystal packing is stabilized by O-H center dot center dot center dot Cl, C-H center dot center dot center dot Cl, C-H center dot center dot center dot O and C-H center dot center dot center dot pi interactions between symmetry-related molecules together with pi-pi stacking interactions between the imidazolium and benzene rings [centroid-centroid distance = 3.5690 (15) angstrom] and between the benzene rings [centroid-centroid distance = 3.7223 (14) angstrom]., Ondokuz Mayis University, Turkey [F. 279]; Inonu University Research Fund [BAPB-2008-60], The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F. 279 of the University Research Fund). HK & NS, also thank the Inonu University Research Fund (BAPB-2008-60) for financial support of this study.

The addition of hexafluoridophosphate salts (ammonium, silver, thallium or potassium) is usually used to precipitate complex cations from aqueous solutions. It has long been known that PF6− is sensitive towards hydrolysis under acidic conditions [Gebala & Jones (1969). J. Inorg. Nucl. Chem. 31, 771–776; Plakhotnyk et al. (2005). J. Fluorine Chem. 126, 27–31]. During the course of our investigation into coinage metal complexes of diphosphine ligands, we used ammonium hexafluoridophosphate in order to crystallize [Ag(diphosphine)2]PF6 complexes. From these solutions we always obtained needle-like crystals which turned out to be the title compound, 2NH4+·HPO42−. It was received as the hydrolysis product of NH4PF6. The crystals are a new modification of diammonium hydrogen phosphate. In contrast to the previously published polymorph [Khan et al. (1972). Acta Cryst. B28, 2065–2069], Z′ of the title compound is 2. In the new modification of the title compound, there are eight molecules of (NH4)2(HPO4) in the unit cell. The structure consists of PO3OH and NH4 tetrahedra, held together by O—H...O and N—H...O hydrogen bonds.

Sahin, Onur/0000-0003-3765-3235 WOS: 000285090900197 PubMed: 21589612 In the title compound, C15H12ClNO3, the central C-C(O)-N-C amide unit makes dihedral angles of 6.60 (2) and 3.42 (2)degrees, respectively, with the 4-chlorobenzene and anilino rings. The dihedral angle between the two benzene rings is 3.32 (3)degrees. Intramolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds form S(6) rings and contribute to the planarity of this portion of the molecule. In the crystal, intermolecular C-H center dot center dot center dot O hydrogen bonds are observed, which link the molecules into [010] C(7) chains. Higher Education Commission of PakistanHigher Education Commission of Pakistan The authors are grateful to the Higher Education Commission of Pakistan for financial support to purchase the diffractometer.

Alp, Serap/0000-0001-8005-302X; Aygun, Muhittin/0000-0001-9670-9062; Aygun, Muhittin/0000-0001-9670-9062 WOS: 000279325300023 PubMed: 21587792 The asymmetric unit of the title compound, C(30)H(36)N(2)O(2), contains one half-molecule, the other half being generated by a crystallographic inversion centre. The crystal structure is devoid of any classical hydrogen bonds however, non-classical C-H center dot center dot center dot O interactions link the molecules into chains propagating in [001] and a C-H center dot center dot center dot pi interaction leads to the formation of a two-dimensional network in (011). Dokuz Eylul UniversityDokuz Eylul University [2007.KB.FEN.036]; TUBITAK (The Scientific and Technical Research Council of Turkey)Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) The authors acknowledge the Dokuz Eylul University Research Fund (project No. 2007.KB.FEN.036) for financial support of this work. In addition, RS thanks TUBITAK (The Scientific and Technical Research Council of Turkey) for partial financial support.

WOS: 000279325300095, PubMed ID: 21587864, The title compound, C(21)H(21)NO, consists of a carbazole skeleton with a methoxybenzene ring fused to the carbazole, and a butyl group attached to the carbazole N atom. The carbazole skeleton is nearly planar [maximum deviation = 0.078 (2) angstrom], and it is oriented at a dihedral angle of 4.22 (4)degrees with respect to the adjacent methoxybenzene ring.

Sahin, Onur/0000-0003-3765-3235 WOS: 000278327100041 PubMed: 21579392 In the title compound, C(12)H(15)N(5), the piperidine ring adopts a chair conformation with the substituent C atom in an equatorial site and the dihedral angle between the pyridazine and pyrazole ring planes is 10.36 (2)degrees. Higher Education Commission of Pakistan under GCUL UK thanks the Higher Education Commission of Pakistan for financial support under the project 'Strengthening of the Materials Chemistry Laboratory' at GCUL.

WOS: 000285394300164, PubMed ID: 21589159, The title molecule, C9H5Br2N, is almost planar, with an r.m.s. deviation of 0.027 angstrom. The dihedral angle between the aromatic rings is 1.5 (3)degrees. In the crystal, pi-pi stacking interactions are present between the pyridine and benzene rings of adjacent molecules [centroid-centroid distances = 3.634 (4) angstrom], and short Br center dot center dot center dot Br contacts [3.4443 (13) angstrom] occur., Cumhuriyet University Research Foundation (CUBAP) [2009/ F-266], The authors thank the Cumhuriyet University Research Foundation (CUBAP grant No. 2009/ F-266) for financial support.

Andac, Omer/0000-0003-3641-9690 WOS: 000277323800078 PubMed: 21579208 The title compound, C(15)H(15)N(3)O(2), contains benzonitrile and 4,4-dimethyl-2,6-dioxocyclohexylidene groups connected via a hydrazinyl group. The structure is in the hydrazone tautomeric form in the solid state. The benzonitrile and hydrazinyl groups (3-hydrazinylbenzonitrile) are essentially coplanar with an r.m.s. deviation of 0.016 angstrom. Intramolecular N-H center dot center dot center dot O hydrogen bonding helps to stabilize the molecular structure, and weak intermolecular C-H center dot center dot center dot O hydrogen bonding is present in the crystal structure. Faculty of Arts and Sciences, Ondokuz Mayis University, TurkeyOndokuz Mayis University [F.279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the diffractometer (purchased under grant F.279 of the University Research Fund).

Dege, Necmi/0000-0003-0660-4721; WOS: 000285090900222 PubMed: 21589637 The title compound, C13H11N3O3, crystallized with two independent molecules in the asymmetric unit. One of the molecules is twisted while the other is almost planar, with dihedral angles of 28.02 (6) and 2.42 (9)angstrom, respectively, between the benzene and pyridine rings. Intramolecular O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds are present in both molecules. The two independent molecules are linked by pairs of O-H center dot center dot center dot O hydrogen bonds. The crystal structure is further stabilized by intermolecular N-H center dot center dot center dot N hydrogen bonds and C-H center dot center dot center dot N and C-H center dot center dot center dot O interactions. Ondokuz Mayis UniversityOndokuz Mayis University The authors thanks the Ondokuz Mayis University Research Fund for financial support of this project.

YILDIRIM, ARZU OZEK/0000-0002-2185-7009 WOS: 000274115200159 PubMed: 21579742 In the title compound, C(15)H(15)NO(2), the phenol group make dihedral angles of 2.4 (2) and 24.1 (9)degrees with the imine linkage (-C=N-) and the phenyl group, respectively, and the molecule adopts the enol-imine tautomeric form, so the molecular structure is stabilized by a strong intramolecular O-H center dot center dot center dot N hydrogen bond. The crystal structure features a weak C-H center dot center dot center dot pi interaction. University Research Fund [F.279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the diffractometer (purchased under grant F.279 of University Research Fund).

WOS: 000277323800006 PubMed: 21579136 In the title compound, C(31)H(39)Br(2)N(3)O(6)S(2), a 17-membered aza-macrocyclic ligand containing two ether O and three aza N atoms, the three pendant aromatic rings form an 'E' shape. The dihedral angles between the central benzene ring and the side ones are 17.8 (3) and 7.4 (3)degrees , and the dihedral angle between the tosyl rings is 10.6 (3)degrees . The methyl group is disordered over two orientations, with occupancies of 0.52 (15) and 0.48 (15). University Research Fund [F279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant No. F279 of the University Research Fund).

WOS: 000285090900021 PubMed: 21589436 In the title compound, C19H24N4O2S2, inversion-related molecules are linked together to form a dimer by N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds, generating two R-2(1) (6) rings and one R-2(2) (10) ring motif. An intermolecular C-H center dot center dot center dot O hydrogen bond connects the dimers to each other. An intramolecular C-H center dot center dot center dot O interaction occurs. In the pyrrolidine ring, the two C atoms of the ring not bonded to the N atom displays positional disorder with site-occupation factors of 0.630 (18) and 0.370 (18). Faculty of Arts and Sciences, Ondokuz Mayis University, TurkeyOndokuz Mayis University [F.279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).

Arshad, Muhammad Nadeem/0000-0001-6812-7495; Sahin, Onur/0000-0003-3765-3235 WOS: 000274115200045 PubMed: 21579628 In the title coordination polymer, {[Na(2)(C(8)H(7)O(3))(H(2)O)(4)]-(C(8)H(7)O(3))}(n), all the non-H atoms except the water O atoms lie on a crystallographic mirror plane. One sodium cation is bonded to four water O atoms and one vanillinate O atom in a distorted square-based pyramidal arrangement; the other Na(+) ion is six-coordinated by four water O atoms and two vanillinate O atoms in an irregular geometry. One of the vanillinate anions is directly bonded to two sodium ions, whilst the other only interacts with the polymeric network by way of hydrogen bonds. In the crystal, a two-dimensional polymeric array is formed; this is reinforced by O-H center dot center dot center dot O hydrogen bonds, which generate R(2)(1)(6) and R(2)(2)(20) loops. Higher Education Commission of PakistanHigher Education Commission of Pakistan The authors acknowledge the Higher Education Commission of Pakistan for the purchase of diffractometer under the grant of Strengthning of the Materials Chemistry Laboratory at GC University, Lahore, Pakistan.

Jillani, Shehzada Muhammad Sajid/0000-0002-4442-9154; Sahin, Onur/0000-0003-3765-3235 WOS: 000277240600083 PubMed: 21579063 In the title compound, [Ni(C(7)H(4)NS(2))(2)(C(7)H(9)N(3)O(3)S)], the Ni(II) ion is in a slightly distorted N(4)S(2) octahedral coordination environment. The two benzothiazole-2-thiolate ligands chelate via their thiazole N and thiolate S atoms while the methyl 2-(2-aminothiazol-4-yl)-2-(methoxyimino) acetate also acts as a chelate ligand binding through the thiazole and imino N atoms. Intramolecular N-H center dot center dot center dot N, C-H center dot center dot center dot N and C-H center dot center dot center dot O interactions contribute to the molecular conformation. In the crystal structure, intermolecular N-H center dot center dot center dot O hydrogen bonds produce R(1)(2) (6) rings and generate chains along the c axis. An extensive one-dimensional supramolecular network of NH center dot center dot center dot O hydrogen bonds and C-H center dot center dot center dot pi interactions is responsible for the crystal structure stabilization. Higher Education Commission of PakistanHigher Education Commission of Pakistan IUK thanks the Higher Education Commission of Pakistan for financial support under the project 'Strengthening of the Materials Chemistry Laboratory' at GCUL.

WOS: 000273055900223 PubMed: 21580054 In the title compound, C(16)H(11)NO(4)S, the nine-membered fused ring is nearly planar, with maximum deviations from the mean plane of -0.022 (1) angstrom for the N atom and 0.011 (1) angstrom for the S atom, and makes a dihedral angle of 53.56 (7)degrees with the phenyl ring. The crystal structure is stabilized by O-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen-bonding interactions. University Research Fund [F.279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F.279 of the University Research Fund).

Hokelek, Tuncer/0000-0002-8602-4382 WOS: 000281496100079 PubMed: 21588705 In the title compound, C(15)H(17)NO(2)S, the dihedral angle between the aromatic rings is 14.47 (8)degrees. The molecule is bent at the N atom, with a C-SO2-NH-C torsion angle of 79.06 (13)degrees. In the crystal structure, the sulfonamide groups are hydrogen bonded via N-H center dot center dot center dot O links, forming chains of molecules along the crystallographic b axis. pi-pi interactions [centroid-centroid distance = 3.81 (3) angstrom] also occur. Faculty of Arts and Sciences, Ondokuz Mayis University, TurkeyOndokuz Mayis University [F. 279] The authors thank Professor Magnus Rueping of RWTH Aachen University, Germany, for helpful discussions. The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS 2 diffractometer (purchased under grant F. 279 of the University Research Fund).

In the title compound, C18H24N2, the molecular unit adopts a trans conformation around the central C-C bond [N-C-C-N torsion angle of 179.2(3)degrees], with the two aromatic rings almost coplanar [dihedral angle of only 0.70 (4)degrees]. The crystal packing is driven by co-operative contacts involving weak C H center dot center dot center dot N and C-H center dot center dot center dot pi interactions, and also the need to fill effectively the available space. info:eu-repo/semantics/publishedVersion

WOS: 000269523400223 PubMed: 21577608 In the title compound, C14H16BrNO5, the isoxazolidine ring adopts an envelope conformation, with the N atom at the flap. In the crystal, intermolecular C-H center dot center dot center dot N and C-H center dot center dot center dot O hydrogen bonds generate R-3(3)(18) ring motifs which are fused into a ribbon-like structure extending along the b axis. Faculty of Arts and Sciences, Ondokuz Mayis University, TurkeyOndokuz Mayis University [F. 279] The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS II diffractometer (purchased under grant F. 279 of the University Research Fund).

WOS: 000267385300249 PubMed: 21582891 The title compound, C(37)H(27)NO(4), crystallizes with two molecules in the asymmetric unit. The beta-lactam ring of each molecule is very nearly planar, with maximum deviations of 0.001 (2) and 0.017 (2) angstrom in the two molecules. The crystal structure is stabilized by intermolecular C-H center dot center dot center dot O and C-H center dot center dot center dot N contacts, as well as by weak C-H center dot center dot center dot pi interactions.

Temel, Ersin/0000-0002-8822-6674; YESILEL, Okan Zafer/0000-0002-2284-1578 WOS: 000267385300035 PubMed: 21582677 The asymmetric unit of the title compound, [Ni(C(3)H(10)N(2))(2)(H(2)O)(2)](C(4)O(4))center dot 4H(2)O, contains one-half of the diaquabis(1,3-propanediamine) nickel(II) cation, one-half of the centrosymmetric squarate anion and two uncoordinated water molecules. In the cation, the Ni(II) atom is located on a crystallographic inversion centre and has a slightly distorted octahedral coordination geometry. The six-membered chelate ring adopts a chair conformation. O-H center dot center dot center dot O hydrogen bonds link the cation and anion through the water molecule, while N-H center dot center dot center dot O hydrogen bonds link the cation and anion and cation and water molecules. In the crystal structure, intermolecular O-H center dot center dot center dot O and N-H center dot center dot center dot O hydrogen bonds link the molecules into a three-dimensional network structure.

WOS: 000265702000286 PubMed: 21583958 The title compound, C(13)H(10)ClNO(2), exists in the phenol-imine form in the crystal, and the aromatic rings are oriented at a dihedral angle of 2.82(9)degrees. An intramolecular O-H center dot center dot center dot N hydrogen bond results in the formation of a planar six-membered ring. In the crystal structure, intermolecular O-H center dot center dot center dot O hydrogen bonds link the molecules into chains.

WOS: 000272293600027 PubMed: 21578788 The title compound, C(7)H(5)NO(4), is essentially planar, with a maximum deviation from the mean plane of 0.0116 (11) angstrom for the hydroxy O atom. The molecular and crystal structure are stabilized by intra-and intermolecular interactions. An intramolecular O-H center dot center dot center dot O hydrogen bond generates a six-membered ring, producing an S(6) ring motif. The C-H center dot center dot center dot O interactions result in the formation of C(5) chains and R(2)(2)(8) rings forming an approximately planar network parallel to (101). These planes are interconnected through pi-pi interactions [centroid-centroid distance 3.582 (2) angstrom]. Research Center of Ondokuz Mayis University [F-476]; University Research Fund [F279] This study was supported financially by the Research Center of Ondokuz Mayis University (Project No. F-476). The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS II diffractometer (purchased under grant No. F279 of the University Research Fund).

The transesterification of vegetable oils (rapeseed and sunflower oils were used) by low molecular alcohol is the most used method of biodiesel production. A heterogeneous reaction mixture is formed by transesterification containing ester and glycerol phases. Biodiesel is gained by the sedimentation of this mixture. We have studied how separation conditions (independent variables: amount of added water, intensity and time of stirring, etc.) affect the quantity and the quality of both phases (dependent variables). The reaction mixture presents a multivariable system, therefore the statistic method Plackett - Burman was used in the planning of experiments. The multidimensional linear regression was used for the description of the relationship between independent and dependent variables. The mathematical model describing this relationship was created for both types of oil.

WOS: 000263040700072 PubMed: 21581808 The structural unit of the title compound, [Rb(C6H3N2O4)-(C6H4N2O4)(H2O)(2)](n), consists of one rubidium cation, one hydrogen pyrazine-2,3-dicarboxylate anion, one pyrazine-2,3-dicarboxylic acid molecule and two water molecules. This formulation is repeated twice in the asymmetric unit as the rubidium cation lies on an inversion centre. Each anion or acid molecule is linked to two rubidium cations, while the rubidium cation has close contacts to four symmetry-equivalent organic ligands, with two different coordination modes towards this cation. In addition, each rubidium cation is coordinated by two water O atoms, raising the coordination number to eight. One of the carboxyl groups of the acid holds its H atom, which forms a hydrogen bond to a coordinated water molecule. The other carboxyl group is deprotonated in half of the ligands and protonated in the other half, taking part in a strong O-H center dot center dot center dot O hydrogen bond disordered over an inversion centre. The stabilization of the crystal structure is further assisted by O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen-bonding interactions involving the water molecules and carboxylate O atoms. Kirikkale University Scientific Research CentreKirikkale University The authors gratefully acknowledge Kirikkale University Scientific Research Centre for financial support of this work.

WOS: 000264796100074 PubMed: 21582104 The title compound, [(AuCl2)-Cl-III(C12H12N2)](2)[(AuCl4)-Cl-III][(AuCl2)-Cl-I], contains three distinct types of Au atom. In the cation, the Au-III atom is four-coordinated in a distorted square-planar arrangement by an N,N'-bidentate 5,5'-dimethyl-2,2'-bipyridine ligand and two terminal Cl atoms. In the [AuCl4](-) anion, the centrosymmetric Au-III atom has a square-planar coordination. The centrosymmetric [AuCl2](-) anion is linear. Intra- and intermolecular C-H center dot center dot center dot Cl hydrogen bonds help to establish the conformation and packing. University Research Fund [F.279]; Shahid Beheshti University The authors acknowledge the Faculty of Arts and Sciences, Ondokuz Mayis University, Turkey, for the use of the Stoe IPDS-2 diffractometer (purchased under grant F.279 of the University Research Fund). NS, VA and AA are grateful to Shahid Beheshti University for financial support.