ABSTRACT: The title compound, C(27)H(19)BrN(4)O, is a mono-anil Schiff base ligand. Three intra-molecular O-H?N and N-H?N hydrogen bonds involving the hydr-oxy and amino groups generate S(6) and S(5) ring motifs, respectively. In the crystal structure, weak inter-molecular N-H?O and C-H?O hydrogen bonds together with ?-? inter-actions [centroid-centroid distances = 3.628?(3)-3.729?(3)?Å] link neighboring mol-ecules.
Project description:The title Schiff base compound, C(27)H(19)ClN(4)O, features two intra-molecular O-H?N and N-H?N hydrogen bonds involving the hydr-oxy and amino groups to generate S(6) and S(5) ring motifs, respectively. In the crystal structure, weak inter-molecular N-H?O and C-H?N inter-actions, together with ?-? contacts [centroid-centroid distances = 3.6294?(11)-3.6881?(11)?Å], link neighboring mol-ecules.
Project description:The title compound, C(27)H(18)N(4)O·2CH(4)O, is a unsymmetrically substituted quinoxaline. An intra-molecular O-H?N hydrogen bond involving the hydr-oxy and imino groups generates an S(6) ring motif. Inter-molecular C-H?O and N-H?O hydrogen bonds form an R(2) (1)(7) ring motif involving a methanol O atom and two H atoms of the imidazole and benzene rings, respectively. The latter links neighbouring mol-ecules into one-dimensional extended chains along the a axis. The two benzene rings are inclined towards each other, as indicated by the dihedral angle of 52.13?(10)°. The phenol ring is almost coplanar with the basic quinoxaline unit, making a dihedral angle of 2.43?(6)°. The short distances between the centroids of the five- and six-membered rings prove the existence of ?-? inter-actions [centroid-centroid distances = 3.5234?(9)-3.7885?(10)?Å]. The crystal structure is stabilized by intra-molecular O-H?N, inter-molecular O-H?O, N-H?O and C-H?O (× 2) hydrogen bonds and weak inter-molecular C-H?? and ?-? inter-actions.
Project description:In the title mol-ecule, C(21)H(13)F(6)N(3)O(2), the pyridine ring forms dihedral angles of 1.7?(1) and 5.2?(1)° with the two benzene rings. In the crystal structure, inter-molecular N-H?O hydrogen bonds and ??? inter-actions [centroid-centroid distance of 3.628?(3)?Å between aromatic rings] link mol-ecules into stacks along the c axis. The two trifluoro-methyl groups are each rotationally disordered between two orientations, with occupancy ratios of 0.58?(1):0.42?(1) and 0.55?(1):0.45?(1).
Project description:The title compound, C(18)H(16)ClN(3)O(4)S, is a Schiff base ligand in which the H atom of the hydr-oxy group has moved to the N atom of the imine group, resulting in a zwitterion. The structure is stabilized by an intra-molecular (N-H?O) and five inter-molecular (C-H?O, C-H?N and N-H?O) hydrogen bonds. The mol-ecules are linked to each other by hydrogen bonds and form a three-dimensional polymeric network. In addition, the aromatic rings are also involved in ?-? inter-actions [centroid-centroid distance between aromatic rings = 3.7525?(11)?Å].
Project description:The bis-(anil) mol-ecule of the title compound, C47H32N2O2·C6H4Cl2, contains two anil fragments in the enol-enol form, exhibiting intra-molecular O-H?N hydrogen bonds. The two hy-droxy-naphthalene ring systems are approximately parallel to each other with a dihedral angle of 4.67?(8)° between them, and each ring system makes a large dihedral angle [55.11?(11) and 48.50?(10)°] with the adjacent benzene ring. In the crystal, the bis-(anil) mol-ecules form an inversion dimer by a pair of weak C-H?O inter-actions. The dimers arrange in a one-dimensional column along the b axis via another C-H?O inter-action and a ?-? stacking inter-action between the hy-droxy-naphthalene ring system with a centroid-centroid distance of 3.6562?(16)?Å. The solvent 1,2-di-chloro-benzene mol-ecules are located between the dimers and bind neighbouring columns by weak C-H?Cl inter-actions. Theoretical prediction of potential biological activities was performed, which suggested that the title anil compound can exhibit histone de-acetyl-ase SIRT2, histone de-acetyl-ase class III and histone de-acetyl-ase SIRT1 activities, and will act as inhibitor to aspulvinone di-methyl-allyl-transferase, de-hydro-l-gulonate deca-rboxylase and gluta-thione thiol-esterase.
Project description:In the anion of the title compound, (C(14)H(11)N(4))[AuCl(4)], the Au(III) atom has an almost perfect square-planar coordination. In the crystal structure, an intra-molecular N-H?N and intermolecular C-H?Cl hydrogen bonds are observed. In addition, there is also a ring-metal inter-action between the pyrazine ring and the Au(III) atom; the distance between the centroid of the pyrazine ring and the Au(III) atom is 3.628?(2)?Å.
Project description:The asymmetric unit of the title compound, C(22)H(20)N(2)O(4)·H(2)O, comprises a substituted benzimidazole molecule and a water mol-ecule of crystallization. The dihedral angles between the benzimidazole ring system and the two outer benzene rings are 16.54 (4) and 86.13 (4)°. The dihedral angle between the two hydr-oxy-substituted benzene rings is 82.20 (5)°. In the crystal structure, inter-molecular O-H⋯O hydrogen bonds, involving the hydr-oxy groups and water mol-ecules, form R(4) (4)(8) ring motifs, and link symmetry-related mol-ecules into extended chains along the c axis. The crystal structure is further stabilized by weak inter-molecular C-H⋯O hydrogen bonds, weak C-H⋯π and π-π stacking [centroid-centroid = 3.6495 (6)-3.7130 (6) Å] inter-actions. Intra-molecular O-H⋯O and O-H⋯N inter-actions are also present.
Project description:In the title compound, C24H14BrN3S, the dihedral angles between the planes of the pyridine ring and the pendant thio-phene ring, the indole ring system (r.m.s. deviation = 0.022?Å) and the bromo-benzene ring are 9.37?(17), 21.90?(12) and 69.01?(15)°, respectively. The approximate coplanarity of the central ring and the indole ring system is supported by two intra-molecular C-H?N inter-actions. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds generate R 2 (2)(16) loops and the dimers are linked by C-H?? and aromatic ?-? stacking [shortest centroid-centroid separation = 3.729?(3)?Å] into a three-dimensional network.
Project description:In the title compound, (C(14)H(12)NO)(2)[ZnCl(4)], the benzo[h]quinolinium groups are approximately planar, with maximum deviations of 0.049?(8) and 0.056?(9)?Å. The meth-oxy groups are stabilized by intra-molecular N-H?O hydrogen bonds. The structure also exhibits weak inter-molecular N-H?Cl hydrogen bonds between the cations and anions. ?-? inter-actions are present between the pyridinium and benzene rings [centroid-centroid distances = 3.640?(4), 3.728?(5) and 3.628?(5)?Å].
Project description:The quinoxaline system in the title hydrate, C(15)H(13)N(3)·H(2)O, is roughly planar, the r.m.s. deviation for the 18 non-H atoms being 0.188 Å; this conformation features a short intra-molecular C-H⋯N(pyrazine) inter-action. In the crystal, the amine H atom forms an N-H⋯O hydrogen bond to the water mol-ecule, which in turn forms two O-H⋯N hydrogen bonds to the pyrazine N atoms of different organic mol-ecules. These inter-actions lead to supra-molecular arrays in the bc plane that are two mol-ecules thick; additional π-π inter-actions stabilize the layers [ring centroid-centroid distance = 3.5923 (7) Å]. The layers stack along the a-axis direction via C-H⋯π contacts.