In the title compound, C24H19NOS, the quinoline residue (r.m.s. deviation = 0.018 Å) is essentially orthogonal to both the phenyl [dihedral angle = 88.95 (8)°] and 2-thienyl [81.98 (9)°] rings. The carbonyl O atom lies to one side of the quinoline plane, the carbonyl C atom is almost coplanar and the remaining atoms of the chalcone residue lies to the other side, so that overall the molecule has an L-shape. The conformation about the ethylene bond [1.340 (2) Å] is E. In the crystal, a supramolecular chain with the shape of a square rod aligned along the b-axis direction is sustained by C—H⋯π interactions, the π-systems being the heterocyclic rings.
doi:10.1107/S1600536813004753
PMCID: PMC3588408
PMID: 23476599
Two independent molecules comprise the asymmetric unit of the title compound, C20H17NO, which differ in the orientation of the terminal phenyl ring with respect to the quinoline ring [the dihedral angles are 75.72 (11) and 84.53 (12)° for the two molecules]. The conformation about each of the ethylene bonds [1.329 (3) and 1.318 (3) Å] is E. The crystal structure features a combination of C—H⋯N, C—H⋯π and π–π contacts [inter-centroid between the phenyl ring and the quinoline benzene ring is 3.6024 (19) Å], generating a three-dimensional network.
doi:10.1107/S1600536813004765
PMCID: PMC3588443
PMID: 23476600
In the title compound, C23H20BrNO4, the pyran ring has a flattened boat conformation with the O and methine C atoms lying to one side of the plane [0.160 (5) and 0.256 (6) Å, respectively] defined by the remaining atoms. Nevertheless, the 4H-benzo[h]chromene ring system approximates a plane (r.m.s. deviation = 0.116 Å) with the bromobenzene ring almost perpendicular [dihedral angle = 83.27 (16)°] and the ester group coplanar [C—C—C—O = 3.4 (5)°]; the methoxy substituent is also coplanar [C—O—C—C = 174.5 (3)°]. In addition to an intramolecular N—H⋯O(ester carbonyl) hydrogen bond, the ester carbonyl O atom also forms an intermolecular N—H⋯O hydrogen bond with the second amine H atom, generating a zigzag supramolecular chain along the c axis in the crystal packing. The chains are linked into layers in the bc plane by N—H⋯Br hydrogen bonds, and these layers are consolidated into a three-dimensional architecture by C—H⋯π interactions.
doi:10.1107/S160053681300490X
PMCID: PMC3588478
PMID: 23476606
In the title compound, C10H8N4S2, comprising fused six-, six- and five-membered rings, the molecule is close to being planar (r.m.s. deviation of the non-H atoms = 0.041 Å). The S-bound methyl group is folded away from the single N atom of the triazole ring and the NH group of the six-membered ring, allowing for the formation of centrosymmetric eight-membered {⋯HNCN}2 synthons in the crystal. The resulting inversion dimers are connected into supramolecular stacks aligned along the b-axis direction by π–π interactions [centroid–centroid distances = 3.6531 (12) and 3.7182 (12) Å].
doi:10.1107/S1600536813004881
PMCID: PMC3588520
PMID: 23476605
In the title compound, C14H13N3O3, a twist occurs, as seen in the dihedral angle of 53.60 (12)° between the pyrrole and benzene rings. A three-dimensional architecture is formed in the crystal whereby layers of molecules in the ac plane are connected by C—H⋯O and C—H⋯π interactions.
doi:10.1107/S1600536813004893
PMCID: PMC3588536
PMID: 23476607
In the title compound, C16H13ClFN3S, the pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. The chloro- and fluorobenzene rings are twisted out of the plane of the pyrazole ring [dihedral angles = 15.12 (11) and 80.55 (10)°, respectively]. The amine group is orientated towards a ring N atom, forming an intramolecular N—H⋯N hydrogen bond. This H atom also forms a hydrogen bond to the F atom, which along with N—H⋯S hydrogen bonding leads to a supramolecular chain along the c axis. Connections between chains of the type Cl⋯π lead to a layer in the bc plane.
doi:10.1107/S1600536813004492
PMCID: PMC3588515
PMID: 23476591
In the title compound, C25H20FN3S, two independent molecules comprise the asymmetric unit, which differ in the relative orientation of the fluorobenzene ring with respect to the pyrazole ring to which it is attached [dihedral angles = 89.39 (17) and 75.23 (16)° in the two molecules]. Each pyrazole ring adopts an envelope conformation with the methine C atom being the flap atom. There are additional twists in the molecules, e.g. between the five-membered rings [dihedral angles = 18.23 (16) and 17.84 (16)°] and between the thiazole and attached phenyl ring [10.26 (16) and 20.87 (15)°]. Overall, each molecule has a T-shape. In the crystal, molecules are connected into a three-dimensional architecture by weak C—H⋯π interactions.
doi:10.1107/S1600536813004339
PMCID: PMC3588500
PMID: 23476577
The central pyrazole ring in the title compound, C17H16FN3S, adopts an envelope conformation with the methine C atom bearing the 4-fluorophenyl substituent as the flap atom. Whereas the tolyl ring is slightly twisted out of the least-squares plane through the pyrazole ring [dihedral angle = 13.51 (11)°], the fluorobenzene ring is almost perpendicular [dihedral angle = 80.21 (11)°]. The thioamide group is almost coplanar with the N—N bond of the ring [N—N—C—N torsion angle = 1.2 (3)°] and the amine group forms an intramolecular hydrogen bond with a ring N atom. In the crystal, supramolecular double layers in the bc plane are formed via N—H⋯S, N—H⋯F and C—H⋯F interactions.
doi:10.1107/S1600536813004194
PMCID: PMC3588501
PMID: 23476571
In the title compound, C18H13Cl2N3OS, the eight atoms comprising the central imidazo/thiadiazolethiadiazole residue are coplanar (r.m.s. deviation = 0.009 Å). The dihedral angle of 8.72 (13)° between the dichlorobenzene and tolyl rings reflects a twist about the O—C(benzene) bond; the Cm—O—Cb—Cb torsion angle = −168.5 (2)° (m = methylene C and b is benzene C). Supramolecular tapes along the b axis are found in the crystal structure which are mediated by π–π interactions occurring between centrosymmetrically related thiadiazole rings [inter-ring centroid distance = 3.6907 (16) Å] and between the benzene and tolyl rings [inter-ring centroid distance = 3.7597 (16) Å].
doi:10.1107/S160053681300384X
PMCID: PMC3588533
PMID: 23476564
In the title hydrated molecular salt, [Fe(C12H8N2)3](C9H5N4O)2·0.5H2O, the water molecule site is half-occupied. The Fe—N bond lengths within the octahedral tris-chelate [Fe(phen)3]2+ ion (phen is 1,10-phenantroline) are indicative of a low-spin d
6 electronic configuration for the metal ion. The C—N, C—C and C—O bond lengths in the polynitrile anions indicate extensive electronic delocalization. In the crystal, the components are linked through O—H⋯N hydrogen bonds, forming [100] chains, as well as through Coulombic interactions.
doi:10.1107/S1600536812048611
PMCID: PMC3588335
PMID: 23476315
In the title solvated salt, [Ag(C18H15P)4](CF3CO2)·C2H5OH, the AgI atom is coordinated by four P atoms from triphenylphosphane ligands in a distorted tetrahedral geometry. The anion and solvent are engaged in weak O—H⋯O hydrogen bonds. Of the four triphenylphosphane ligands, two each have an equally disordered phenyl ring while the AgI atom is disordered over two positions in a 0.9595 (15):0.0405 (15) ratio and the trifluoroacetate anion is equally disordered over two positions with respect to the lattice ethanol molecule.
doi:10.1107/S1600536812045060
PMCID: PMC3588779
PMID: 23468744
The AgI atom in the title hydrated solvated salt, [Ag(C18H15As)4](CF3CO2)·0.5CH3OH·0.5H2O, is coordinated by four As atoms from triphenylarsane ligands in a distorted tetrahedral geometry. In the crystal, O—H⋯O hydrogen bonding occurs between carboxylate groups of anions and lattice solvent molecules. Of the four triphenylarsane ligands in the Ag complex cation, two each have an equally disordered phenyl ring while the trifluoroacetate anion is disordered over two positions with respect to the lattice methanol and water molecules which both show half-occupyncy. The crystal studied was a non-merohedral twin with a 13.6 (1)% contribution of the minor twin component.
doi:10.1107/S1600536812045072
PMCID: PMC3588780
PMID: 23468745
The AgI atom in the title centrosymmetric dinuclear compound, [Ag2(C11H10N3O)2(C11H11N3O)2]·2H2O, shows a T-shaped coordination arising from bonding to the N atom of a neutral 2-[(pyrimidin-2-yl)aminomethyl]phenol ligand, the N atom of the 2-[(pyrimidin-2-yl)aminomethyl]phenolate anion [N—Ag—N = 171.8 (1)°] and the terminal O atom of the other anion [Ag—O = 2.606 (3) Å]. A pair of 2-[(pyrimidin-2-yl)aminomethyl]phenolate anions link the two AgI atoms to form the dinuclear compound. In the crystal, adjacent dinuclear molecules are linked to the lattice water molecules, generating an O—H⋯O- and N—H⋯O-connected three-dimensional network. In the crystal, the hydroxy H atom is disordered over two positions in a 1:1 ratio; one half-occupancy H atom is connected to one hydroxy group, whereas the other half-occupancy H atom is connected to another hydroxy group.
doi:10.1107/S1600536812045783
PMCID: PMC3588781
PMID: 23468746
The title coordination polymer, {[Ag2(C6H5N2O)(C6H6N2O)2]NO3}n, features a deprotonated N-(pyridin-4-ylmethylidene)hydroxylaminate anion and two neutral N-(pyridin-4-ylmethylidene)hydroxylamine molecules in the asymmetric unit. The anion connects three AgI atoms through its O and two N-donor atoms. One neutral ligand functions in a monodentate mode; the other functions in a bridging mode, binding though its two N atoms. The coordination geometry of the two independent metal atoms is T-shaped; the manner of bridging gives rise to a layer motif parallel to (100). In the crystal, the nitrate ion is disordered over two positions in a 1:1 ratio, and is sandwiched between adjacent layers. O—H⋯O hydrogen bonding is present between nitrate ions and layers, and also between adjacent layers.
doi:10.1107/S1600536812046090
PMCID: PMC3588782
PMID: 23468747
In the mononuclear title compound, [Ag(NO3)(C6H6N2O)2], the AgI atom is located on a twofold rotation axis and the nitrate-chelated AgI atom is further coordinated by two aromatic N atoms of hydroxylamine ligands in a distorted tetrahedral geometry. In the crystal, the nitrate ion has 2 symmetry with the N atom and one O atom located on the twofold rotation axis, and is linked to hydroxy groups of the hydroxylamine ligands by O—H⋯O hydrogen bonds, generating a chain running along the b axis.
doi:10.1107/S1600536812046107
PMCID: PMC3588783
PMID: 23468748
The AgI atom in the title compound, [Ag(C11H11N3O)3]NO3, shows a T-shaped coordination arising from bonding to the N atom of three N-heterocycles; the geometry is distorted towards square pyramidal owing to two weak Ag⋯Onitrate interactions [Ag⋯O = 2.691 (5) and 3.073 (5) Å]. The cation and anion are linked by O—H⋯N and N—H⋯O hydrogen bonds, generating a three-dimensional network.
doi:10.1107/S1600536812046119
PMCID: PMC3588784
PMID: 23468749
The SnIV atom in the title compound, [Sn(CH3)2(NCS)2(C12H8N2)], is located on a twofold rotation axis in a distorted octahedral enviroment. The methyl groups are trans to each other [C—Sn—C = 175.7 (3)°], whereas the thiocyanate groups are cis to each other.
doi:10.1107/S1600536812047691
PMCID: PMC3588785
PMID: 23468750
The tetranuclear title compound, [Sn4(CH3)8(C2H5O)2O2(C3H4N3S)2], lies about a center of inversion; the molecule features a three-rung-staircase Sn4O4 core in which two SnIV atoms are bridged by the 4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-ide group. The negatively charged N atom of the group binds to the terminal SnIV atom at a shorter distance [Sn—N = 2.240 (3) Å] compared with the neutral N atom that binds to the central SnIV atom [Sn← N = 2.641 (3) Å]. The terminal SnIV atom is five-coordinate in a cis-C2SnNO2 trigonal–bipyramidal geometry [C—Sn—C = 127.5 (2)°], whereas the central SnIV atom is six-coordinate in a C2SnNO3 skew-trazepoidal bipyramidal geometry [C—Sn—C = 145.0 (2)°].
doi:10.1107/S1600536812047708
PMCID: PMC3588786
PMID: 23468751
The tetranuclear title compound, [Sn4(CH3)8(C3H7O)2O2(C3H4N3S)2], lies about a center of inversion; the molecule features a three-rung-staircase Sn4O4 core in which two SnIV atoms are bridged by the 4-methyl-5-sulfanylidene-4,5-dihydro-1H-1,2,4-triazol-1-ide group. The negatively charged N atom of the group binds to the terminal SnIV atom at a shorter distance [Sn—N = 2.236 (2) Å] compared with the neutral N atom that binds to the central SnIV atom [Sn← N = 2.805 (2) Å]. The terminal SnIV atom is five-coordinate in a cis-C2SnNO2 trigonal–bipyramidal geometry [C—Sn—C = 136.4 (1)°], whereas the central SnIV atom is six-coordinate in a C2SnNO3 skew-trazepoidal bipyramidal geometry [C—Sn—C = 145.4 (1)°]. The C atoms of the isopropoxy group are disordered over two positions in a 0.591 (7):0.409 (7) ratio.
doi:10.1107/S160053681204771X
PMCID: PMC3588787
PMID: 23468752
In the centrosymmetric dinuclear title AgI compound, [Ag2(C6H6N2O)4](NO3)2, the aromatic amine-coordinated AgI atom is further bridged by two hydroxylamine molecules that use aromatic and oxime N atoms for bridging, and it exists in a distorted trigonal-planar geometry. In the crystal, the nitrate anions link to the dinuclear compound molecules via O—H⋯O hydrogen bonds, generating a chain running along the a-axis direction.
doi:10.1107/S1600536812045898
PMCID: PMC3588788
PMID: 23468753
In the crystal of the title compound, [Cd2Na2(C2H3O2)2(C21H24N2O4)2]·0.67C2H6O, the doubly deprotonated Schiff base ligand N,N′,O,O′-chelates to the CdII cation, which is also O,O′-chelated by the acetate ion. Two Cd–Schiff base units are connected to two Na+ atoms to form the tetranuclear complex, in which the Cd2+ and Na+ cations show distorted octahedral coordinations. The asymmetric unit consists of half a tetranuclear molecule (lying on an inversion center) and a full tetranuclear molecule (lying on a general position) along with a lattice ethanol molecule, which links to the coordinating acetate ion via an O—H⋯O hydrogen bond. In the crystal, the propyl and ethyl groups of the complex molecule are disordered over two positions in a 1:1 ratio; the ethyl group of the lattice ethanol molecule is also equally disordered over two positions.
doi:10.1107/S1600536812047356
PMCID: PMC3588789
PMID: 23468754
In the title compound, [Sn2(CH3)6(NCS)2(C24H22N4)], the 1,2,3,4-tetrakis(pyridin-4-yl)butane ligand uses the pyridine N atoms at the ends of the butyl chain to coordinate to two trimethylthiocyanatotin(IV) units, forming a dinuclear structure. The SnIV atom in the molecule shows a distorted trans-trigonal–bipyramidal coordination with the methyl groups in equatorial positions. The molecule lies on a center of inversion, with the mid-point of the butyl chain coinciding with this symmetry element. In the crystal, weak C—H⋯π interactions occur between pyridine rings of adjacent molecules.
doi:10.1107/S160053681204737X
PMCID: PMC3588790
PMID: 23468755
The SnIV cation in the title compound, [Sn(CH3)2(C10H8NO)2], is N,O-chelated by two 2-methylquinolin-8-olate anions and coordinated by two methyl groups in a skew-trapezoidal bipyramidal geometry. In the molecule, the two quinoline ring systems are twisted to one another at 10.91 (18)°. The dimethyltin skeleton [C—Sn—C = 149.6 (2)°] is bent over the longer edge of the trapezoid that is defined by the four chelating atoms. Weak intermolecular C—H⋯O hydrogen bonding occurs in the crystal.
doi:10.1107/S1600536812047393
PMCID: PMC3588791
PMID: 23468756
In the title hemisolvate, C14H11ClN2OS·0.5CH2Cl2, an anti disposition is found for the thione and ketone atoms, as well as the N—H H atoms; the dichloromethane C atom lies on a twofold axis. The central chromophore (including the two adjacent ipso C atoms) is planar (r.m.s. deviation = 0.021 Å) owing to the presence of an intramolecular N—H⋯O hydrogen bond, which closes an S(6) loop. Significant twists are evident in the molecule, the dihedral angles between the central moiety and the phenyl and benzene rings being 29.52 (7) and 40.02 (7)°, respectively. In the crystal, eight-membered {⋯HNC= S}2 synthons with twofold symmetry form via N—H⋯S hydrogen bonds. The dimers are connected into a supramolecular chain along [111] by C—H⋯O interactions. The chains stack along the c axis, forming columns which define channels in which the occluded dichloromethane molecules reside.
doi:10.1107/S1600536812045588
PMCID: PMC3588922
PMID: 23476158
In the title compound, C15H14N2O2S, the central C2N2OS moiety is planar (r.m.s. deviation of fitted atoms = 0.0336 Å). This is ascribed to the formation of an S(6) loop stabilized by an intramolecular N—H⋯O hydrogen bond; additional intramolecular N—H⋯O and C—H⋯S contacts are also noted. The dihedral angles between the central unit and the phenyl and benzene rings are 23.79 (7) and 29.52 (5)°, respectively. The thione S and ketone O atoms are mutually anti, as are the N—H H atoms; the O atoms lie to the same side of the molecule. Centrosymmetric eight-membered {⋯HNC=S}2 synthons feature in the crystal packing. The resulting inversion dimers stack along the a axis and are connected into a three-dimensional structure by C—H⋯O and C—H⋯π interactions.
doi:10.1107/S160053681204456X
PMCID: PMC3588812
PMID: 23468777