RÉSUMÉ
The quinoxaline moiety in the title mol-ecule, C13H13ClN2O3, is almost planar (r.m.s. deviation of the fitted atoms = 0.033â Å). In the crystal, C-Hâ¯O hydrogen bonds plus slipped π-stacking and C-Hâ¯π(ring) inter-actions generate chains of mol-ecules extending along the b-axis direction. The chains are connected by additional C-Hâ¯O hydrogen bonds. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (37.6%), Hâ¯O/Oâ¯H (22.7%) and Hâ¯Cl/Clâ¯H (13.1%) inter-actions.
RÉSUMÉ
The title compound, C4H9N5 2+·2NO3 -, crystallizes in the monoclinic crystal system, space group P21/c. The asymmetric unit, which comprises a diprotonated tri-amino-pyrimidine dication and two nitrate anions, has an almost planar geometry with a dihedral angle of 0.92â (4)° between the mean plane of the cation and that defined by both anions. In the crystal, hydrogen-bonding inter-actions between the 2,4,6-tri-amino-pyrimidine cation and the nitrate anions lead to a one-dimensional supra-molecular network with weak anionic inter-actions forming a three-dimensional network. These inter-actions were investigated using Hirshfeld surface analysis, which indicates that the most important contributions for the packing arrangement are from Oâ¯H/Hâ¯O (53.2%), Nâ¯H/Hâ¯N (12.5%) and Câ¯H/Hâ¯C (9.6%) inter-actions. Energy framework analysis showed that of the components of the framework energies, electrostatic repulsion (E rep) is dominant.
RÉSUMÉ
The title Schiff base compound, C20H20N2O4, synthesized by the condensation reaction of methyl 3-amino-4-methyl-benzoat and glyoxal in ethanol, crystallizes in the the monoclinic space group P21/n. The mol-ecule is Z-shaped with the C-N-C-C torsion angle being 47.58â (18)°. In the crystal, pairs of mol-ecules are linked via C-Hâ¯N hydrogen bonds, forming centrosymetric dimers with an R 2 2(8) ring motif; this connectivity leads to the formation of columns running along the a-axis direction. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to explore the inter-molecular inter-actions and revealed that the most significant contributions to the crystal packing are from Hâ¯H (49.4%), Hâ¯O/Oâ¯H (19.0%) and Hâ¯C/Câ¯H (17.5%) contacts. Energy frameworks were constructed through different inter-molecular inter-action energies to investigate the stability of the compound. The net inter-action energies for the title compound were found to be electrostatic (E ele = -48.4â kJâ mol-1), polarization (E pol = -9.7â kJâ mol-1), dispersion (E dis = -186.9â kJâ mol-1) and repulsion (E rep = 94.9â kJâ mol-1) with a total inter-action energy, E tot, of -162.4â kJâ mol-1.
RÉSUMÉ
In the title compound, C18H15ClN3O+·Cl-·2H2O, three intra-mol-ecular hydrogen bonds are observed, N-Hâ¯O, O-Hâ¯Cl and O-Hâ¯O. In the crystal, mol-ecules are connected by C-Hâ¯Cl and N-Hâ¯O hydrogen bonds. Strong C-Hâ¯Cl, N-Hâ¯O, O-Hâ¯Cl and O-Hâ¯O hydrogen-bonding inter-actions are implied by the Hirshfeld surface analysis, which indicate that Hâ¯H contacts make the largest contribution to the overall crystal packing at 33.0%.
RÉSUMÉ
The title cyclo-butyl compound, C18H18N2O3S, was synthesized by the inter-action of 4-(3-methyl-3-phenyl-cyclo-but-yl)thia-zol-2-amine and maleic anhydride, and crystallizes in the ortho-rhom-bic space group P212121 with Z' = 1. The mol-ecular geometry is partially stabilized by an intra-molecular N-Hâ¯O hydrogen bond forming an S 1 1(7) ring motif. The mol-ecule is non-planar with a dihedral angle of 88.29â (11)° between the thia-zole and benzene rings. In the crystal, the mol-ecules are linked by O-Hâ¯N hydrogen bonds, forming supra-molecular ribbons with C 1 1(9) chain motifs. To further analyze the inter-molecular inter-actions, a Hirshfeld surface analysis was performed. The results indicate that the most important contributions to the overall surface are from Hâ¯H (43%), Câ¯H (18%), Oâ¯H (17%) and Nâ¯H (6%), inter-actions.
RÉSUMÉ
A new synthesis of the title compound, C19H21NO2, was developed with good yield and purity using the reaction of 4-hy-droxy-3-methyl-2-butanone, benzaldehyde and ammonium acetate in glacial acetic acid as a solvent. The central piperidine ring adopts a chair conformation, and its least-squares basal plane forms dihedral angles of 85.71â (11) and 77.27â (11)° with the terminal aromatic rings. In the crystal, the mol-ecules are linked by O-Hâ¯O and C-Hâ¯O hydrogen bonds into double ribbons. The Hirshfeld surface analysis shows that the most important contributions are from Hâ¯H (68%), Câ¯H/Hâ¯C (19%) and Oâ¯H/Hâ¯O (12%) inter-actions.
RÉSUMÉ
The Schiff base compound, C24H24N2O4, was synthesized by the inter-action of 2-hy-droxy-3-meth-oxy benzaldehyde and 1,4-benzene dimethanamine in ethanol, and crystallizes in the monoclinic space group P21/n with Z' = 0.5. The mol-ecule is not planar, the 1,4-di-ethyl-benzene and the phenol rings are twisted with respect to each other, making a dihedral angle of 74.27â (5)°. The mol-ecular structure is stabilized by an O-Hâ¯N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked by C-Hâ¯O hydrogen bonds, resulting in the formation of sheets parallel to the bc plane. A Hirshfeld surface analysis was undertaken to investigate the various inter-molecular contacts controlling the supra-molecular topology, suggesting the Hâ¯O (18%) contacts to be the most significant inter-actions, whereas the Hâ¯H (50.5%) and Câ¯H (24.3%) inter-actions are less significant.
RÉSUMÉ
The title Schiff base, C22H24N2O6, adopts an E configuration. The mol-ecule is planar, the mean planes of the phenyl ring system (r.m.s deviation = 0.0059â Å) forms a dihedral angle of 0.96â (4)° with the mean plane of the phenyl ring moiety (r.m.s deviation = 0.0076â Å). In the crystal, mol-ecules are linked by weak inter-molecular C-Hâ¯O and C-Hâ¯N hydrogen bonds into chains extending along the c-axis and b-axis directions, respectively. A mol-ecular docking study between the title mol-ecule and 5-HT2C, which is a G protein receptor and ligand-gated ion channels found in nervous systems (PDB ID: 6BQH) was executed. The experiment shows that it is a good potential agent because of its affinity and ability to stick to the active sites of the receptor.
RÉSUMÉ
The title compound, C16H17NO, is a Schiff base that exists in the enol-imine tautomeric form and adopts a Z configuration. The mol-ecule is non-planar, with the twisted rings making a dihedral angle of 39.92â (4)°. The intra-molecular O-Hâ¯N hydrogen bond forms an S(6) ring motif. In the crystal, mol-ecules are linked by C-Hâ¯π inter-actions and very weak π-π stacking inter-actions also help to consolidate the crystal packing. A Hirshfeld surface analysis was performed to investigate the contributions of different inter-molecular contacts within the supra-molecular structure. The major contributions are from Hâ¯H (65%), Câ¯H (19.2%) and Oâ¯H (6.6%) inter-actions.
RÉSUMÉ
The title four-coordinate mononuclear complex, [Hg(C3H5OS2)2(C6H16N2)] or [Hg(C3H5OS2)2(tmeda)] (tmeda: N,N,N',N'-tetra-methyl-ethane-1,2-di-amine), has a distorted tetra-hedral geometry. The HgII ion is coordinated to two N atoms of the N,N,N',N'-tetra-methyl-ethylenedi-amine ligand and two S atoms from two ethylxanthate xanthate ligands. In the crystal, mol-ecules are linked by weak C-Hâ¯S hydrogen bonds, forming a two-dimensional supra-molecular architecture in the ab plane. The most important contributions for the crystal packing are from Hâ¯H (59.3%), Sâ¯H (27.4%) and Oâ¯H (7.5%) inter-actions.
RÉSUMÉ
The title compound, C13H14N4O, was developed using the reaction of salicyl-aldehyde and 3-amino-5-cyclo-butyl-1,2,4-triazole in ethanol under microwave irradiation. This eco-friendly microwave-promoted method proved to be efficient in the synthesis of 2-{[(E)-(3-cyclo-butyl-1H-1,2,4-triazol-5-yl)imino]-meth-yl}phenol in good yields and purity. The title compound is a Schiff base that exists in the phenol-imine tautomeric form and adopts an E configuration. The three independent mol-ecules in the asymmetric unit (A, B and C) are not planar, the cyclo-butyl and the phenol-imine rings are twisted to each other making a dihedral angle of 67.8â (4)° in mol-ecule A, 69.1â (2)° in mol-ecule B and 89.1â (2)° in mol-ecule C. In each mol-ecule an intra-molecular O-Hâ¯N hydrogen bond is present, forming an S(6) ring motif. A Hirshfeld surface analysis was performed to investigate the contributions of the different inter-molecular contacts within the supra-molecular structure. The major inter-actions are Hâ¯H (53%), Câ¯H (19%) and Nâ¯H (17%) for mol-ecule A, Hâ¯H (50%), Nâ¯H (20%) and Câ¯H (20%) for mol-ecule B and Hâ¯H (57%), Câ¯H (14%) and Nâ¯H (13%) for mol-ecule C.
RÉSUMÉ
The reaction of copper(II) sulfatepentahydrate with 2-nitro-benzoic acid and N,N,N',N'-tetra-methyl-ethylenedi-amine (TMEDA) in basic solution produces the complex bis-(2-nitro-benzoato-κO)(N,N,N',N'-tetra-methyl-ethylenedi-amine-κ2 N,N')copper(II), [Cu(C7H4NO4)2(C6H16N2)] or [Cu(2-nitro-benzoate)2(tmeda)]. Each carboxyl-ate group of the 2-nitro-benzoate ligand is coordinated by CuII atom in a monodentate fashion and two TMEDA ligand nitro-gen atoms are coordinate by the metal center, giving rise to a distorted square-planar coordination environment. In the crystal, metal complexes are linked by centrosymmetric C-Hâ¯O hydrogen bonds, forming ribbons via a R 2 2(10) ring motif. These ribbons are linked by further C-Hâ¯O hydrogen bonds, leading to two-dimensional hydrogen-bonded arrays parallel to the bc plane. Weak π-π stacking inter-actions provide additional stabilization of the crystal structure. Hirshfeld surface analysis, dnorm and two-dimensional fingerprint plots were examined to verify the contributions of the different inter-molecular contacts within the supra-molecular structure. The major inter-actions of the complex are Oâ¯H/Hâ¯O (44.9%), Hâ¯H (34%) and Câ¯H (14.5%).
RÉSUMÉ
The title compound, C12H9N3O4S, synthesized by condensation of 5-nitro-thio-phene-2-carbaldehyde and 2-methyl-3-nitro-aniline, crystallizes in the ortho-rhom-bic space group P212121. In the mol-ecule, the aromatic benzene and thio-phene rings are twisted with respect to each other, making a dihedral angle of 23.16â (7)°. In the crystal, mol-ecules are linked by inter-molecular C-Hâ¯O hydrogen bonds into chains extending along the c-axis direction. Weak π-π stacking inter-actions along the a-axis direction provide additional stabilization of the crystal structure. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the crystal packing is dominated by Oâ¯H (39%) and Hâ¯H (21.3%) contacts. The crystal studied was refined as a two-component inversion twin.
RÉSUMÉ
The title compound, C14H12INO, was synthesized by condensation of 2-hy-droxy-3-methyl-benzaldehyde and 2-iodo-aniline, and crystallizes in the ortho-rhom-bic space group P212121. The 2-iodo-phenyl and benzene rings are twisted with respect to each other, making a dihedral angle of 31.38â (2)°. The mol-ecular structure is stabilized by an O-Hâ¯N hydrogen bond, forming an S(6) ring motif. In the crystal, mol-ecules are linked by C-Hâ¯π inter-actions, resulting in the formation of sheets along the a-axis direction. Within the sheets, very weak π-π stacking inter-actions lead to additional stabilization. The Hirshfeld surface analysis and fingerprint plots reveal that the crystal structure is dominated by Hâ¯H (37.1%) and Câ¯H (30.1%) contacts. Hydrogen bonding and van der Waals inter-actions are the dominant inter-actions in the crystal packing. The crystal studied was refined as a two-component inversion twin.
RÉSUMÉ
Mol-ecules of the title compound, C16H16N2O2, occupy special positions on the twofold rotation axes. The heterocyclic ring adopts a slightly twisted envelope conformation with one of the two junction carbon atoms as the flap. The mean planes through the two halves of the mol-ecule form a dihedral angle of 72.01â (2)°. In the crystal, mol-ecules are linked by pairs of C-Hâ¯O and N-Hâ¯C contacts into layers parallel to (100). Hâ¯H contacts make the largest contribution to the Hirshfeld surface (58.9%).
RÉSUMÉ
The title quinoxaline mol-ecule, C23H20N2O2, is not planar, the dihedral angle angle between the mean planes of the benzene rings being 72.54â (15)°. In the crystal, mol-ecules are connected into chains extending parallel to (10) by weak C-Hâ¯O hydrogen bonds. Weak C-Hâ¯π inter-actions link the chains, forming a three-dimensional network structure. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from Hâ¯H (48.7%), Hâ¯C/Câ¯H (32.0%), Hâ¯O/Oâ¯H (15.4%), Câ¯C (1.9%), Hâ¯N/Nâ¯H (1.1%) contacts.