The title compound, C13H10N2O2 [also called 1-(pyridin-2-yl)-3-(pyridin-3-yl)propane-1,3-dione], features an almost planar (r.m.s. deviation = 0.0095 Å) central C3O2 core consolidated by an intra-molecular hy-droxy-O-H⋯O(carbon-yl) hydrogen bond. Twists are evident in the mol-ecule, as seen in the dihedral angles between the central core and the 2- and pyridin-3-yl rings of 8.91 (7) and 15.88 (6)°, respectively. The conformation about the C=C bond [1.3931 (17) Å] is Z, and the N atoms lie to the same side of the mol-ecule. In the mol-ecular packing, supra-molecular chains along the a axis are mediated by π(pyridin-2-yl)-π(pyridin-3-yl) inter-actions [inter-centroid distance = 3.7662 (9) Å]. The observation that chains pack with no directional inter-actions between them is consistent with the calculated electrostatic potential, which indicates that repulsive inter-actions dominate.
In the title compound, [UO(2)(C(15)H(11)O(2))(2)(C(14)H(14)OS)], the U(VI) atom is coordinated by seven O atoms in a distorted pentagonal-bipyramidal geometry. Both diphenylpropane-1,3-dionate systems are nearly planar. The sulfoxide moiety is in a distorted tetrahedral geometry, while its two aromatic rings are nearly orthogonal to one another. The crystal packing is stabilized by two bifurcated hydrogen-bonding interactions involving both uranyl O atoms.
In the title compound, C23H14ClFO, the enone moiety adopts an E conformation. The dihedral angle between the benzene and anthracene ring is 63.42 (8)° and an intra-molecular C-H⋯F hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are arranged into centrosymmetric dimers via pairs of C-H⋯F hydrogen bonds. The crystal structure also features C-H⋯π and π-π inter-actions. Hirshfeld surface analysis was used to confirm the existence of inter-molecular inter-actions.
The full mol-ecule of the binuclear title compound, [Cd2Cl2(C6H8O4)(C6H8N2)2(H2O)2], is generated by the application of a centre of inversion located at the middle of the central CH2-CH2 bond of the adipate dianion; the latter chelates a CdII atom at each end. Along with two carboxyl-ate-O atoms, the CdII ion is coordinated by the two N atoms of the chelating benzene-1,2-di-amine ligand, a Cl- anion and an aqua ligand to define a distorted octa-hedral CdClN2O3 coordination geometry with the monodentate ligands being mutually cis. The disparity in the Cd-N bond lengths is related to the relative trans effect exerted by the Cd-O bonds formed by the carboxyl-ate-O and aqua-O atoms. The packing features water-O-H⋯O(carboxyl-ate) and benzene-1,2-di-amine-N-H⋯Cl hydrogen bonds, leading to layers that stack along the a-axis direction. The lack of directional inter-actions between the layers is confirmed by a Hirshfeld surface analysis.
In the title salt, C14H18N2(2+) · 2C9H5N4O(-), the 1,1'-diethyl-4,4'-bipyridine-1,1'-diium dication lies across a centre of inversion in the space group P21/c. In the 1,1,3,3-tetracyano-2-ethoxypropenide anion, the two independent -C(CN)2 units are rotated, in conrotatory fashion, out of the plane of the central propenide unit, making dihedral angles with the central unit of 16.0(2) and 23.0(2)°. The ionic components are linked by C-H...N hydrogen bonds to form a complex sheet structure, within which each cation acts as a sixfold donor of hydrogen bonds and each anion acts as a threefold acceptor of hydrogen bonds.
In the title compound, C20H16N2O5, both of the 1-acetylisatin (1-acetyl-1H-indole-2,3-dione) moieties are planar and form a dihedral angle of 74.1 (1) degrees. Weak intermolecular hydrogen bonds and C-H...pi interactions stabilize the packing in the crystal.
In the crystal structure of the title compound, C(14)H(12)N(2)O(2), the molecule lies about a twofold axis; two carbonyl groups and the H atoms of the N-N bond are in a trans orientation with respect to each other. In the crystal, each molecule is linked to the other and vice versa by intermolecular N-H.O hydrogen bonds between the amide hydrogen and the O atoms of neighbouring molecules to form two ten-membered rings, each of which has the graph-set motif C4R(2)(2)(10). This extends as a polymeric chain along the c axis.
In the crystal structure of the title compound, C(3)H(3)NO(2)S(2), the four-membered C(2)S(2) ring is planar, as is the whole molecule. The short intramolecular S.O distance of 2.687 (2) A shows the five-atom system to be conjugated. The molecules pack as a two-dimensional network in the (010) plane through short intermolecular S.O [2.900 (2) and 3.077 (2) A] interactions.
The title molecule, C(13)H(13)N(3)O(3).H(2)O, is in the form of a monohydrated zwitterion. The tetrahydropyridinium ring adopts an envelope conformation and is nearly coplanar with the plane of the imidazoline ring. The water solvate molecule plays an important role as a bridge between zwitterions, forming molecular chains running along the c direction, which are interconnected by N-H.O hydrogen bonds into molecular ribbons. The crystal packing is further stabilized by another N-H.O and one O-H.N hydrogen bond, which interconnect the molecular ribbons.
In the title tri-substituted thio-urea derivative, C13H18N2O3S, the thione-S and carbonyl-O atoms lie, to a first approximation, to the same side of the mol-ecule [the S-C-N-C torsion angle is -49.3 (2)°]. The CN2S plane is almost planar (r.m.s. deviation = 0.018 Å) with the hy-droxy-ethyl groups lying to either side of this plane. One hy-droxy-ethyl group is orientated towards the thio-amide functionality enabling the formation of an intra-molecular N-H⋯O hydrogen bond leading to an S(7) loop. The dihedral angle [72.12 (9)°] between the planes through the CN2S atoms and the 4-tolyl ring indicates the mol-ecule is twisted. The experimental mol-ecular structure is close to the gas-phase, geometry-optimized structure calculated by DFT methods. In the mol-ecular packing, hydroxyl-O-H⋯O(hydrox-yl) and hydroxyl-O-H⋯S(thione) hydrogen bonds lead to the formation of a supra-molecular layer in the ab plane; no directional inter-actions are found between layers. The influence of the specified supra-molecular inter-actions is apparent in the calculated Hirshfeld surfaces and these are shown to be attractive in non-covalent inter-action plots; the inter-action energies point to the important stabilization provided by directional O-H⋯O hydrogen bonds.
In the crystal structure of the title compound, C(11)H(16)N(4)OS, the phenyl ring and the thiosemicarbazone moiety from a dihedral angle of 7.7 (1) degrees. The crystal structure is governed by N-H.O and O-H.S hydrogen bonds leading to the formation of a two-dimensional network.
The whole molecule of the title compound, C(19)H(14)N(4)O(2), is essentially planar, with a highly conjugated pi system. In the crystal, the molecules are packed as chains along the [011] direction connected by O-H.N intermolecular hydrogen bonds.
In the title complex, C6H12N4*C8H8O3, the hexamethylenetetramine molecule accepts a single intermolecular O-H...N hydrogen bond from the hydroxy group of the 4-hydroxy-3-methoxybenzaldehyde moiety. The non-centrosymmetric crystal structure is built from alternating molecular sheets of 4-hydroxy-3-methoxybenzaldehyde and hexamethylenetetramine molecules, and is stabilized by intermolecular O-H...N, C-H...O and C-H...pi interactions.
The asymmetric unit of the three-component title compound, 2,2'-di-thiodi-benzoic acid-2-chloro-benzoic acid-N,N-di-methyl-formamide (1/1/1), C14H10O4S2·C7H5ClO2·C3H7NO, contains a mol-ecule each of 2,2'-di-thiodi-benzoic acid (DTBA), 2-chloro-benzoic acid (2CBA) and di-methyl-formamide (DMF). The DTBA mol-ecule is twisted [the C-S-S-C torsion angle is 88.37 (17)°] and each carb-oxy-lic group is slightly twisted from the benzene ring to which it is connected [CO2/C6 dihedral angles = 7.6 (3) and 12.5 (3)°]. A small twist is evident in the mol-ecule of 2CBA [CO2/C6 dihedral angle = 4.4 (4)°]. In the crystal, the three mol-ecules are connected by hydrogen bonds with the two carb-oxy-lic acid residues derived from DTBA and 2CBA forming a non-symmetric eight-membered {⋯HOCO}2 synthon, and the second carb-oxy-lic acid of DTBA linked to the DMF mol-ecule via a seven-membered {⋯HOCO⋯HCO} heterosynthon. The three-mol-ecule aggregates are connected into a supra-molecular chain along the a axis via DTBA-C-H⋯O(hydroxyl-2CBA), 2CBA-C-H⋯O(hydroxyl-DTBA) and DTBA-C-H⋯S(DTBA) inter-actions. Supra-molecular layers in the ab plane are formed as the chains are linked via DMF-C-H⋯S(DTBA) contacts, and these inter-digitate along the c-axis direction without specific points of contact between them. A Hirshfeld surface analysis points to additional but, weak contacts to stabilize the three-dimensional architecture: DTBA-C=O⋯H(phenyl-DTBA), 2CBA-Cl⋯H(phenyl-DTBA), as well as a π-π contact between the delocalized eight-membered {⋯HOC=O}2 carb-oxy-lic dimer and the phenyl ring of 2CBA. The latter was confirmed by electrostatic potential (ESP) mapping.
The asymmetric unit of the title 1:2 co-crystal, C14H10O4S2·2C7H6O2, comprises half a mol-ecule of di-thiodi-benzoic acid [systematic name: 2-[(2-carb-oxy-phen-yl)disulfan-yl]benzoic acid, DTBA], as the mol-ecule is located about a twofold axis of symmetry, and a mol-ecule of benzoic acid (BA). The DTBA mol-ecule is twisted about the di-sulfide bond [the C-S-S-C torsion angle is -83.19 (8)°] resulting in a near perpendicular relationship between the benzene rings [dihedral angle = 71.19 (4)°]. The carb-oxy-lic acid group is almost co-planar with the benzene ring to which it is bonded [dihedral angle = 4.82 (12)°]. A similar near co-planar relationship pertains for the BA mol-ecule [dihedral angle = 3.65 (15)°]. Three-mol-ecule aggregates are formed in the crystal whereby two BA mol-ecules are connected to a DTBA mol-ecule via hy-droxy-O-H⋯O(hydroxy) hydrogen bonds and eight-membered {⋯HOC=O}2 synthons. These are connected into a supra-molecular layer in the ab plane through C-H⋯O inter-actions. The inter-actions between layers to consolidate the three-dimensional architecture are π-π stacking inter-actions between DTBA and BA rings [inter-centroid separation = 3.8093 (10) Å] and parallel DTBA-hy-droxy-O⋯π(BA) contacts [O⋯ring centroid separation = 3.9049 (14) Å]. The importance of the specified inter-actions as well as other weaker contacts, e.g. π-π and C-H⋯S, are indicated in the analysis of the calculated Hirshfeld surface and inter-action energies.
The asymmetric unit of the title 2:1 co-crystal, 2C8H8O2·C14H14N4O2, comprises an acid mol-ecule in a general position and half a di-amide mol-ecule, the latter being located about a centre of inversion. In the acid, the carb-oxy-lic acid group is twisted out of the plane of the benzene ring to which it is attached [dihedral angle = 28.51 (8)°] and the carbonyl O atom and methyl group lie approximately to the same side of the mol-ecule [hy-droxy-O-C-C-C(H) torsion angle = -27.92 (17)°]. In the di-amide, the central C4N2O2 core is almost planar (r.m.s. deviation = 0.031 Å), and the pyridyl rings are perpendicular, lying to either side of the central plane [central residue/pyridyl dihedral angle = 88.60 (5)°]. In the mol-ecular packing, three-mol-ecule aggregates are formed via hy-droxy-O-H⋯N(pyrid-yl) hydrogen bonds. These are connected into a supra-molecular layer parallel to (12[Formula: see text]) via amide-N-H⋯O(carbon-yl) hydrogen bonds, as well as methyl-ene-C-H⋯O(amide) inter-actions. Significant π-π inter-actions occur between benzene/benzene, pyrid-yl/benzene and pyrid-yl/pyridyl rings within and between layers to consolidate the three-dimensional packing.
Zinc is a naturally occurring element with roles in wound healing and rescuing tissue integrity, particularly in the gastrointestinal system, where it can be detected in the mucosal and submucosal layers. Zinc chelates are known to have beneficial effects on the gastrointestinal mucosa and in cases of gastric ulcer. We synthesized complexes of zinc featuring a heterocyclic amine binding amino acids then investigated their ability to enhance the gastric self-repair. Zinc-morpholine complex, Zn(L)SCN, namely showed strong free-radical scavenging, promotion of the DNA and RNA polymerases reconstruction and suppression of cell damage. The complex's mode of action is proposed to involve hydrogen bond formation via its bis(thiocyanato-k)zinc moiety. Zn(L)SCN complex had potent effects on gastric enzymatic activity both in vitro and in vivo. The complex disrupted the ulcerative process as demonstrated by changes in the intermediate metabolites of the oxidative pathway - specifically, reduction in the MDA levels and elevation of reduced glutathione together with an attenuation of oxidative DNA damage. Additionally, Zn(L)SCN restored the gastric mucosa, inhibited the production of pro-inflammatory cytokines (IL-6, TNF and the caspases), and preserved the gastric mucous balance. Zn(L)SCN thus exhibited anti-oxidative, anti-inflammatory and anti-apoptotic activities, all of which have cytoprotective effects on the gastric lining.
The title di-thio-carbazate ester (I), C18H18N2S2 [systematic name: (E)-4-methyl-benzyl 2-[(E)-3-phenyl-allyl-idene]hydrazinecarbodi-thio-ate, comprises an almost planar central CN2S2 residue [r.m.s. deviation = 0.0131 Å]. The methyl-ene(tolyl-4) group forms a dihedral angle of 72.25 (4)° with the best plane through the remaining non-hydrogen atoms [r.m.s. deviation = 0.0586 Å] so the mol-ecule approximates mirror symmetry with the 4-tolyl group bis-ected by the plane. The configuration about both double bonds in the N-N=C-C=C chain is E; the chain has an all trans conformation. In the crystal, eight-membered centrosymmetric thio-amide synthons, {⋯HNCS}2, are formed via N-H⋯S(thione) hydrogen bonds. Connections between the dimers via C-H⋯π inter-actions lead to a three-dimensional architecture. A Hirshfeld surface analysis shows that (I) possesses an inter-action profile similar to that of a closely related analogue with an S-bound benzyl substituent, (II). Computational chemistry indicates the dimeric species of (II) connected via N-H⋯S hydrogen bonds is about 0.94 kcal mol(-1) more stable than that in (I).
Organo-metal halide perovskite field-effect transistors present serious challenges in terms of device stability and hysteresis in the current-voltage characteristics. Migration of ions located at grain boundaries and surface defects in the perovskite film are the main reasons for instability and hysteresis issues. Here, we introduce a perovskite grain molecular cross-linking approach combined with amine-based surface passivation to address these issues. Molecular cross-linking was achieved through hydrogen bond interactions between perovskite halogens and dangling bonds present at grain boundaries and a hydrophobic cross-linker, namely diethyl-(12-phosphonododecyl)phosphonate, added to the precursor solution. With our approach, we obtained smooth and compact perovskite layers composed of tightly bound grains hence significantly suppressing the generation and migration of ions. Moreover, we achieved efficient surface passivation of the perovskite films upon surface treatment with an amine-bearing polymer, namely polyethylenimine ethoxylated. With our synergistic grain and surface passivation approach, we were able to demonstrate the first perovskite transistor with a complete lack of hysteresis and unprecedented stability upon continuous operation under ambient conditions. Added to the merits are its ambipolar transport of opposite carriers with balanced hole and electron mobilities of 4.02 and 3.35 cm2 V-1 s-1, respectively, its high Ion/Ioff ratio >104 and the lowest sub-threshold swing of 267 mV dec-1 reported to date for any perovskite transistor. These remarkable achievements obtained through a cost-effective molecular cross-linking of grains combined with amine-based surface passivation of the perovskite films open a new era and pave the way for the practical application of perovskite transistors in low-cost electronic circuits.
The crystallins are a family of monomeric proteins present in the mammalian lens and mutations in these proteins cause various forms of cataracts. The aim of our current study is to emphasize the structural characterization of aggregation propensity of mutation R58H on γD crystallin using molecular dynamics (MD) approach. MD result revealed that difference in the sequence level display a wide variation in the backbone atomic position, and thus exhibits rigid conformational dynamics. Changes in the flexibility of residues favoured to increase the number of intra-molecular hydrogen bonds in mutant R58H. Moreover, notable changes in the hydrogen bonding interaction resulted to cause the misfolding of mutant R58H by introducing α-helix. Principal component analysis (PCA) result suggested that mutant R58H showed unusual conformational dynamics along the two principal components when compared to the wild-type (WT)-γD crystallin. In a nutshell, the increased surface hydrophobicity could be the cause of self-aggregation of mutant R58H leading to aculeiform cataract.