Lynchmolina1004

The framework is further stabilized by classical O-H⋯O hydrogen bonds involving the coordinating water mol-ecules and the sulfate groups, and by N-H⋯O hydrogen bonds between the disordered tetra-zine NH groups and sulfate oxygen atom, along with C-H⋯π and π-π stacking [centroid-to-centroid separation = 3.5954 (15) Å] inter-actions between parallel pyrimidine rings of the H2bmtz ligand.In the central fused ring system of the title compound, C51H42O5, all of the five-membered rings are in an envelope conformation. The dihedral angle between the two benzene rings in the fused ring system is 74.66 (7)°. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, forming a layer parallel to the ab plane. Each mol-ecule acts as a double donor as well as a double acceptor of the C-H⋯π inter-actions. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H⋯H (61.4%) and C⋯H/H⋯C (25.3%) contacts.The title compounds, hexa-kis-[μ3-2-(di-methyl-amino)-ethano-lato]hexa-μ2-iso-propano-lato-μ4-oxido-tetra-deca-lithium(I), [Li7(i-PrO)3(C4H10NO)3]2O (1), and 3-[(2-meth-oxy-eth-yl)(meth-yl)amino]-1,1-dimethylpropano-latodiiso-prop-an-o-lsodium(I), [Na(i-PrOH)2(C8H18NO2)] (2), were crystallized in the presence of 2-propanol (i-PrOH, C3H7OH). The structure 1 has monoclinic symmetry (C2/c) and the asymmetric unit contains half of the compound. Title compound 2 has triclinic symmetry (P ) and the asymmetric unit is half of an inversion-symmetric aggregate. Both compounds consist of an alkali metal, an amino-alkoxide and a 2-propanol compound. Furthermore, the dimeric sodium aggregate 2 is build up by hydrogen bonding through the 2-propanol and the alkoxides. Compound 1 does not exhibit hydrogen bonding, due to the fact that the 2-propanol is deprotonated. In compound 1, benzene appeared as co-crystallate, but was suppressed by solvent masking because of strong disorder. The formula mass and density do not take account of the solvent.In the title compound [Fe(bpe)(Hbpe)Au(CN)2][Au(CN)2]2·bpe·2H2O n [where bpe = 1,2-bis-(pyridin-4-yl)ethene, C12H10N2], the FeII ion is coordinated in a distorted octa-hedral [FeN4O2] environment by two di-cyano-aurate anions, two water mol-ecules and two partially protonated 1,2-di(4-pyrid-yl)ethyl-ene mol-ecules. Pifithrin-μ nmr Di-cyano-aurate anions bridge the FeII cations, forming infinite chains, which propagate along the a-axis direction. The chains are connected via aurophilic inter-actions with two non-coordinated di-cyano-aurate anions for each FeII ion. The polymeric chains inter-act with each other via π-π stacking between the guest bpe mol-ecules and multiple hydrogen bonds.The title compound DBNB, C24H20N2O6, has been crystallized and studied by X-ray diffraction, spectroscopic and computational methods. In the title mol-ecule, which is based on a 1,4-distyryl-2,5-di-meth-oxy-benzene core with p-nitro-substituted terminal benzene rings, the dihedral angle between mean planes of the central fragment and the terminal phenyl ring is 16.46 (6)°. The crystal packing is stabilized by π-π inter-actions. DFT calculations at the B3LYP/6-311 G(d,p) level of theory were used to compare the optimized structures with the experimental data. Energy parameters, including HOMO and LUMO energies, their difference, and vertical excitation and emission energies were obtained.The title di-substituted thio-urea, C12H16N2O3S, has the hy-droxy-lethyl and ethyl benzoate substituents bound to the same amine-N atom, and is twisted, having a (+)syn-clinal conformation with the Namine-C-C-O(hydroxyl, carbon-yl) torsion angles of 49.39 (13) and 59.09 (12)°, respectively; the dihedral angle between the almost planar CN2S core and the pendent benzene ring is 69.26 (4)°. In the crystal, supra-molecular layers propagating in the ac plane are formed via a combination of hydroxyl-O-H⋯S(thione), amine-N-H⋯O(hydroxyl, carbon-yl) hydrogen-bonds. The layers stack along the b axis with inter-digitation of the benzene rings allowing the formation of π-π stacking [inter-centroid separation = 3.8722 (7) Å] and parallel C=O⋯π inter-actions. A computational chemistry study shows the conventional hydrogen bonding in the crystal leads to significant electrostatic stabilization but dispersion terms are also apparent, notably through the inter-actions involving the benzene residue.The asymmetric unit of the title compound, catena-poly[[[(1,4,8,11-tetra-aza-cyclo-tetra-decane-κ4 N 1,N 4,N 8,N 11)nickel(II)]-μ-4,4'-(di-phenyl-silanedi-yl)dibenz-o-ato-κ2 OO'] sesquihydrate], [Ni(C26H18O4Si)(C10H24N4)]·1.5H2O n , consists of the halves of the centrosymmetric macrocyclic cation and the C 2-symmetric di-carboxyl-ate dianion and of the water mol-ecule of crystallization. The Ni2+ ion is coordinated by the four secondary N atoms of the macrocyclic ligand characterized by the most energetically favourable trans-III conformation and two mutually trans O atoms of the carboxyl-ate, forming a slightly tetra-gonally elongated trans-N4O2 octa-hedron. The crystals are composed of parallel polymeric chains of the macrocyclic cations linked by the anions of the acid running along the [101] direction. Each polymeric chain is bonded to four neighbouring ones via water mol-ecules providing O-H⋯O hydrogen bonds to the non-coordinated carboxyl O atoms to form a three-dimensional supra-molecular network.The title compounds, 6-(octyloxy)hexa-hydro-furo[3,2-b]furan-3-ol, C14H26O4, 6-(decyl-oxy)hexa-hydro-furo[3,2-b]furan-3-ol, C16H30O4, 6-(do-decyl-oxy)hexa-hydro-furo[3,2-b]furan-3-ol, C18H34O4, and 6-(tetra-decyl-oxy)hexa-hydro-furo[3,2-b]furan-3-ol, C20H38O4, consist of a polar headgroup (isosorbide) and a lipophilic alkyl chain linked via an ether bridge. Isosorbide is a biobased diol, containing two fused furan rings. One inter-molecular hydrogen bond connects the mol-ecules between the free endo hy-droxy group and the opposing ether oxygen of the V-shaped head group. Thus the mol-ecule layers inter-lock like in a herringbone pattern parallel to the bc plane.The asymmetric unit of the title compound, C23H20N2OS, contains one slightly bent mol-ecule. The naphthalene ring system and the thia-zole ring are twisted with respect to each other, making a dihedral angle of 13.69 (10)°; the anisole ring is inclined to the plane of the naphthalene ring system, the dihedral angle being 14.22 (12)°. In the crystal structure, mol-ecules are linked by C-H⋯π inter-actions, resulting in the formation of sheets parallel to (100). Within the sheets, very weak π-π stacking inter-actions lead to additional stabilization. Hirshfeld surface analysis and fingerprint plots reveal that the cohesion in the crystal structure is dominated by H⋯H (42.5%) and C⋯H/H⋯C (37.2%) contacts.Two potentially bioactive fragments, namely a tricyclic quinazoline derivative with an exocyclic alkene moiety and a substituted iso-quinoline, are coupled to give 3-[6,7-dimeth-oxy-1-(4-nitro-phen-yl)-1,2,3,4-tetra-hydro-isoquinolin-2-yl]methyl-idene-1,2,3,9-tetra-hydro-pyrrolo-[2,1-b]quinazolin-9-one. The target product crystallizes as a methanol solvate, C29H26N4O5·CH4O, and is E configured. The alternative Z isomer would necessarily imply either considerable twist about the central double bond or very unfavourable intra-molecular contacts between sterically more demanding substituents. The main residue and the co-crystallized solvent mol-ecule aggregate to discrete pairs via a classical O-H⋯O hydrogen bond with a distance of 2.8581 (7) Å between the methanol OH donor and the quinazolinone O=C acceptor.The hydro-thermal synthesis and crystal structure of the title two-dimensional coordination polymer, poly[bis-(μ3-3,4-di-amino-benzoato-κ3 N 3,O,O')manganese(II)], [Mn(C7H7N2O2)2] n , are described. The Mn2+ cation (site symmetry ) adopts a tetra-gonally elongated trans-MnN2O4 octa-hedral coordination geometry and the μ3-N,O,O' ligand (bonding from both carboxyl-ate O atoms and the meta-N atom) links the metal ions into infinite (10) layers. The packing is consolidated by intra-layer N-H⋯O and inter-layer N-H⋯N hydrogen bonds. The structure of the title compound is compared with other complexes containing the C7H7N2O2 - anion and those of the related M(C8H8NO2)2 (M = Mn, Co, Ni, Zn) family, where C8H8NO2 - is the 3-amino-4-methyl-benzoate anion.The title compound, C19H17NO5, obtained by ether bond formation between the reagents, crystallizes in the monoclinic space group P21/c. The compound is non-planar, subtending a dihedral angle of 82.38 (4)° between the plane of hy-droxy isophthalate-based ester and that of the benzo-nitrile moiety. The mol-ecule is bent at the ether linkage, with a Car-yl-O-Car-yl bond angle of 116.74 (11)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds and other weak inter-actions forming a supra-molecular framework. A Hirshfeld surface analysis was performed to generate two-dimensional fingerprint plots, which reveal the type of inter-actions occurring in the vicinity of the mol-ecule.Ferrocyanides with general formula A I xB II y [Fe(CN)6], where A and B are cations, are thought to accept many substitutions on the A and B positions. In this communication, the synthesis and crystal structure of Cs2Sr[Fe(CN)6] are reported. The latter was obtained from K2Ba[Fe(CN)6] particles, put in contact with caesium and strontium ions. Hence, a simultaneous ion-exchange mechanism (Cs for K, Sr for Ba) occurs to yield Cs2Sr[Fe(CN)6]. The synthesis protocol shows that K2BaFe(CN)6 particles can be used for the simultaneous trapping of radioactive caesium and strontium nuclides in water streams. Cs2Sr[Fe(CN)6] adopts the cryolite structure type and is isotypic with the known compound Cs2Na[Mn(CN)6] [dicaesium sodium hexa-cyanidomanganate(III)]. The octa-hedrally coordinated Sr and Fe sites both are located on inversion centres, and the eightfold-coordinated Cs site on a general position.The title compounds, 6-cyclo-propyl-1,3-diphenylfulvene, C21H18, [systematic name 5-(cyclo-propyl-methyl-idene)-1,3-di-phen-yl-cyclo-penta-1,3-diene], 1, and 6-(2,3-di-meth-oxy-naphth-yl)-1,3-diphenylfulvene, C30H24O2, systematic name 5-[(3,4-di-meth-oxy-naphthalen-2-yl)methyl-idene]-1,3-di-phenyl-cyclo-penta-1,3-di-ene, 2, were prepared from 1,3-di-phenyl-cyclo-penta-diene, pyrrolidine, and the corresponding aldehydes in an ethano-lic solution. Each structure crystallizes with one mol-ecule per asymmetric unit and exhibits the alternating short and long bond lengths typical of fulvenes. A network of C-H⋯C ring inter-actions as well as C-H⋯O inter-actions is observed, resulting in the compact packing found in each structure.The title compound, C22H25NOS, consists of methyl-benzyl-idene and benzo-thia-zine units linked to a hexyl moiety, where the thia-zine ring adopts a screw-boat conformation. In the crystal, inversion dimers are formed by weak C-HMthn⋯OBnzthz hydrogen bonds and are linked into chains extending along the a-axis direction by weak C-HBnz⋯OBnzthz (Bnz = benzene, Bnzthz = benzo-thia-zine and Mthn = methine) hydrogen bonds. A Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (59.2%) and H⋯C/C⋯H (27.9%) inter-actions. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. Computational chemistry indicates that in the crystal, the C-HBnz⋯OBnzthz and C-HMthn⋯OBnzthz hydrogen-bond energies are 75.3 and 56.5 kJ mol-1, respectively. Density functional theory (DFT) optimized structures at the B3LYP/ 6-311 G(d,p) level are compared with the experimentally determined mol-ecular structure in the solid state.