RESUMEN
The mol-ecule of the title Schiff base compound, C14H13N3O3·H2O, displays a trans configuration with respect to the C=N bond. The dihedral angle between the benzene and pyridine rings is 29.63â (7)°. The crystal structure features inter-molecular N-Hâ¯O, C-Hâ¯O, O-Hâ¯O and O-Hâ¯N hydrogen-bonding inter-actions, leading to the formation of a supramolecular framework. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (37.0%), Oâ¯H/Hâ¯O (23.7%)), Câ¯H/Hâ¯C (17.6%) and Nâ¯H/Hâ¯N (11.9%) inter-actions. The title compound has also been characterized by frontier mol-ecular orbital analysis.
RESUMEN
The title Schiff base compound, C14H9BrCl2N2O, displays a trans or E configuration with respect to the C=N bond, with a dihedral angle 15.7â (2)° formed between the benzene rings. In the crystal, mol-ecules are linked by N-Hâ¯O and C-Hâ¯O hydrogen bonds, forming chains along [001] which enclose R 1 2(6) loops. The inter-molecular inter-actions were investigated by Hirshfeld surfaces analysis and two-dimensional fingerprint plots. The DFT-B3LYP/6-311â G++(d,p) method was used to determine the HOMO-LUMO energy levels.
RESUMEN
The title Schiff base compound, C15H13BrN2O2, displays an E configuration with respect to the C=N double bond, which forms a dihedral angle of 58.06â (9)° with the benzene ring. In the crystal, the mol-ecules are linked into chains parallel to the b axis by N-Hâ¯O and C-Hâ¯O hydrogen bonds, giving rise to rings with an R 2 1(6) graph-set motif. The chains are further linked into a three-dimensional network by C-Hâ¯π inter-actions. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Câ¯H (33.2%), Hâ¯H (27.7%), Brâ¯H/Hâ¯Br (14.2%) and Oâ¯H/Hâ¯O (13.6%) inter-actions. The title compound has also been characterized by frontier mol-ecular orbital analysis.
RESUMEN
The mol-ecule of the title Schiff base, C8H8BrN3OS·C2H6OS, which crystallizes as a di-methyl sulfoxide (DMSO) monosolvate, displays an E configuration with respect to the C=N bond, with a dihedral angle of 14.54â (11)° between the benzene ring and the mean plane of the N-N-C(N)=S unit. In the crystal, mol-ecules are linked by N-Hâ¯O hydrogen bonds, forming chains propagating along the b-axis direction. Within the chains there are R23(11) ring motifs, which are reinforced by C-Hâ¯ODMSO hydrogen bonds enclosing secondary R12(6) and R23(9) loops. The chains are linked by O-Hhydrox-ylâ¯S hydrogen bonds, forming layers parallel to (011). Inversion-related layers are linked by short Brâ¯Br inter-actions [3.5585â (5)â Å], forming slabs parallel to (011). The inter-molecular inter-actions have been investigated using Hirshfeld surface studies and two-dimensional fingerprint plots. The crystal structure of the unsolvated form of the title compound has been reported previously [Kargar et al. (2010). Acta Cryst. E66, o2999], and its solid-state structure is compared with that of the title solvated form.
RESUMEN
In the crystal structure of the title salt, C6H10N3O+·C7H4ClO2-, the dihedral angle between the pyrimidine ring of the 2-amino-4-meth-oxy-6-methyl-pyrimidine cation and the the benzene ring of the 2-chloro-benzoate anion is 2.2â (1)°. In the anion, the benzene ring forms a dihedral angle of 8.5â (2)° with the carboxyl group. The pyrimidine N atom of the cation is protonated and the meth-oxy substituent is essentially coplanar with the parent ring. The protonated N atom and the N atom of the 2-amino group are hydrogen bonded to the 4-chloro-benzoate anion through a pair of N-Hâ¯Ocarbox-yl hydrogen bonds, forming an R22(8) ring motif linked through a centrosymmetric R24(8) ring motif, resulting in a pseudo-tetra-meric DDAA array. These units are linked through inter-molecular meth-oxy C-Hâ¯Cl hydrogen bonds into ribbon-like chains extending along the c-axis direction. The crystal structure also features π-π stacking inter-actions between the rings in the cation and anion [minimum ring centroid separation = 3.7707â (12)â Å].
RESUMEN
In the title mol-ecular salt, 2C6H10N3O+·C8H4O42-, the N atom of each of the two 2-amino-4-meth-oxy-6-methyl-pyrimidine mol-ecules lying between the amine and methyl groups has been protonated. The dihedral angles between the pyrimidine rings of the cations and the benzene ring of the succinate dianion are 5.04â (8) and 7.95â (8)°. Each of the cations is linked to the anion through a pair of N-Hâ¯O(carboxyl-ate) hydrogen bonds, forming cyclic R22(8) ring motifs which are then linked through inversion-related N-Hâ¯O hydrogen bonds, giving a central R24(8) motif. Peripheral amine N-Hâ¯O hydrogen-bonding inter-actions on either side of the succinate anion, also through centrosymmetric R22(8) extensions, form one-dimensional ribbons extending along [211]. The crystal structure also features π-π stacking inter-actions between the aromatic rings of the pyrimidine cations [minimum ring centroid separation = 3.6337â (9)â Å]. The inter-molecular inter-actions were also investigated using Hirshfeld surface studies and two-dimensional fingerprint images.
RESUMEN
In the title mol-ecular salt, C6H10N3O+·C7H5O3-, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0â (2)°. The anion features an intra-molecular O-Hâ¯O hydrogen bond, which closes an S(6) ring. The cation and anion are linked by two N-Hâ¯O hydrogen bonds [R22(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34â (9)°. Crystal symmetry relates two ion pairs bridged by further N-Hâ¯O hydrogen bonds into a tetra-meric DDAA array. The tetra-mers are linked by pairs of C-Hâ¯O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.
RESUMEN
The structure of the title Schiff base, C16H17N3O, displays a trans configuration with respect to the C=N double bond, with a dihedral angle of 14.98â (9)° between the benzene rings. In the crystal, mol-ecules are linked by N-Hâ¯O and C-Hâ¯O hydrogen-bonding inter-actions, giving sheets extending across the (001) plane. Hirshfeld surface analysis gave fingerprint plots showing enrichment ratios for Hâ¯H, Oâ¯H, Nâ¯H and Câ¯H contacts compared to Câ¯C, Nâ¯N and Câ¯N contacts, indicating a high propensity for Hâ¯H interactions to form in the crystal.
RESUMEN
In the title mol-ecular salt, C4H6ClN4 (+)·C5H7O4 (-), the cation is essentially planar, with a maximum deviation of 0.037â (1)â Å for all non-H atoms. The anions are self-assembled through O-Hâ¯O hydrogen bonds, forming a supra-molecular zigzag chain with graph-set notation C(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-Hâ¯O hydrogen bonds with an R 2 (2)(8) ring motif. This motif further self-organizes through N-Hâ¯O and O-Hâ¯O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notation R 3 (2)(8), R 2 (2)(8), R 4 (2)(8), R 2 (2)(8) and R 3 (2)(8). In addition, another type of R 2 (2)(8) motif is formed by inversion-related pyrimidinium cations via N-Hâ¯N hydrogen bonds, forming a two-dimensional network parallel to (101).