ABSTRACT
In the title mol-ecule, C13H14N2O3S, the di-hydro-pyrimidine ring is in a flattened sofa conformation, with the methine C atom forming the flap. The dihedral angle between the mean plane of the five essentially planar atoms of the di-hydro-pyrimidine ring [maximum deviation = 0.056â (4)â Å] and the benzene ring is 89.4â (2)°. The O atom of the carbonyl group is in a trans conformation with respect to the C=C bond of the di-hydro-pyrimidine ring. In the crystal, N-Hâ¯O and O-Hâ¯S hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (001).
ABSTRACT
In the title mol-ecule, C24H19BrN2O5S, the pyrimidine ring is in a flattened half-chair conformation and the 4-acet-oxy-phenyl group is substituted axially to this ring. The thia-zole ring is essentially planar [with a maximum deviation of 0.012â (2)â Å for the N atom] and forms dihedral angles of 17.65â (13) and 88.95â (11)° with the bromo- and acet-oxy-substituted benzene rings, respectively. The dihedral angle between the benzene rings is 81.84â (13)â Å. In the crystal, pairs of weak C-Hâ¯O hydrogen bonds lead to the formation of inversion dimers. A weak C-Hâ¯π inter-action and π-π stacking inter-actions with centroid-centroid distances of 3.5903â (14)â Å are observed.
ABSTRACT
The asymmetric unit of the title compound, C12H12ClNOS, contains three independent mol-ecules, with the thio-chroman ring adopting a sofa conformation in each one. The crystal structure features C-Hâ¯O inter-actions; one of the O atoms accepts three such bonds. Together, the hydrogen bonds give rise to a molecular tape propagating in [010].
ABSTRACT
In the title compound, C(14)H(9)F(3)N(2)O, the best planes of the benzimidazole group and benzene ring form a dihedral angle of 26.68â (3)°. In the crystal, N-Hâ¯N hydrogen bonds link the mol-ecules into infinite chains parallel to the c axis. Stacking inter-actions between the benzimidazole groups [centroid-centroid distance = 3.594â (5)â Å] assemble the mol-ecules into layers parallel to (100). The trifluoro-methyl group is disordered over three sets of sites with site-occupancy factors of 0.787â (4), 0.107â (7) and 0.106â (7).
ABSTRACT
In the title mol-ecule, C13H8F2N2, the dihedral angle between the benzimidazole ring system and the di-fluoro-substituted benzene ring is 30.0â (1)°. In the crystal, mol-ecules are linked by N-Hâ¯N hydrogen bonds, forming chains along [010]. In addition, weak C-Hâ¯F hydrogen bonds connect chains into a two-dimensional network parallel to (001). A weak C-Hâ¯π inter-action is observed between an H atom of the benzimidazole ring sytem and the π system of the di-fluoro-substituted benzene ring.
ABSTRACT
In the title compound, C(10)H(12)N(2)S, the thio-phene ring is essentially planar (r.m.s. deviation = 0.0290â Å). The two C atoms of the cyclo-hexene ring (at positions 6 and 7) are disordered over two sets of sites in a 0.810â (5):0.190â (5) ratio. The cyclo-hexene rings in both the major and minor occupancy conformers adopt a half-chair conformation. In the crystal, there are two types of N-Hâ¯N inter-action. One of these results in centrosymmetric head-to-head dimers corresponding to an R(2) (2)(12) graph-set motif and the other forms a 20-membered macrocyclic ring involving six mol-ecules.
ABSTRACT
In the title compound, C(12)H(16)N(4)S, the fused benzothio-phene and the pyrimidine rings are coplanar [dihedral angle = 1.61â (6)°]. Three C atoms of the cyclohexene ring (at positions 3, 6 and 7) are disordered over two sites with an occupancy ratio of 0.702â (8):0.298â (8). The cyclo-hexene ring in both the major and minor components adopts a half-chair conformation. The crystal structure is stabilized by N-Hâ¯N and C-Hâ¯N inter-actions, resulting in the formation of inversion dimers with R(2) (2)(10) and R(2) (2)(12) graph-set motifs.
ABSTRACT
In the title compound, C(7)H(7)ClN(4)O, the pyrazolo-pyrimidine ring is essentially planar, the r.m.s. deviation of the fitted atoms being 0.0071â Å. The crystal structure features strong N-Hâ¯O hydrogen bonds and further consolidated by weak C-Hâ¯O, C-Hâ¯N and C-Hâ¯Cl inter-actions.
ABSTRACT
In the title compound, C(17)H(20)N(2)O(4)S, the aryl ring is positioned perpendicular to the dihydro-pyrimidine ring, the dihedral angle between the ring planes being 77.48â (9)°. The carboxyl-ate and methyl groups are in a cis conformation with respect to the C=C bond. The dihydro-pyrimidine ring adopts a twist-boat conformation. The crystal structure is stabilized by N-Hâ¯O and C-Hâ¯O inter-actions, the former resulting in mol-ecular chains along the b axis and the latter forming inversion dimers.
ABSTRACT
In the title compound, C(22)H(17)BrN(2)O(4)S, the central dihydropyrimidine ring, with a chiral C atom, is significantly puckered and adopts a half-chair conformation with the chiral C atom displaced from the mean plane of the remaining ring atoms by 0.305â (6)â Å. The hydroxy-phenyl ring is positioned axially to the pyrimidine ring and almost bisects it, the dihedral angle between the mean-planes of the two rings being 89.78â (12)°. The meth-oxy-carbonyl group is disordered over two sites with an occupancy ratio of 0.568â (5):0.432â (5), resulting in a major and a minor conformer. In the crystal, O-Hâ¯N and C-Hâ¯S inter-actions result in sheets along the c axis. The supra-molecular assembly is stabilized by π-π stacking inter-actions between the 2-bromo-benzyl-idene and thia-zolopyrimidine rings [centroid-centroid distance = 3.632â (1)â Å]. In addition, C-Hâ¯π inter-actions are also observed in the crystal structure.
ABSTRACT
In the title compound, C(17)H(14)N(4)S, the benzothieno moiety is fused at one end of the pyramidine ring while the triazole ring with a phenyl substituent is fused at the other side. The triazole ring is almost planar [maximum deviation = 0.0028â (3)â Å] while the cyclo-hexane ring adopts a half-chair conformation. In the crystal, pairs of inter-molecular C-Hâ¯N hydrogen bonds form centrosymmetric head-to-head dimers, corresponding to an R(2) (2)(8) graph-set motif. Further C-Hâ¯N inter-actions generate a zigzag chain of mol-ecules along the c axis. The supra-molecular assembly is consolidated by π-π stacking inter-actions [centroid-centroid distance = 3.445â (4)â Å].