ABSTRACT: In the title compound, C(10)H(6)N(4)O(5)S·H(2)O, the thia-zole ring is twisted at a dihedral angle of 25.87?(7)° with respect to the benzene ring. The water mol-ecule is linked with the benzamide mol-ecules via N-H?O, O-H?N and O-H?O hydrogen bonds. In the crystal, ?-? stacking is observed between nearly parallel [dihedral angle = 7.02?(7)°] thia-zole and benzene rings of adjacent mol-ecules, the centroid-centroid distances being 3.7107?(9) and 3.7158?(9)?Å, respectively.
Project description:The asymmetric unit of the title compound [systematic name: 2-(3-cyano-4-iso-butyl-oxyphen-yl)-4-methyl-thia-zole-5-carb-oxy-lic acid-acetic acid (1/1)], C16H16N2O3S·CH3COOH, contains a febuxostat mol-ecule and an acetic acid mol-ecule. In the febuxostat mol-ecule, the thia-zole ring is nearly coplanar with the benzene ring [dihedral angle = 3.24?(2)°]. In the crystal, the febuxostat and acetic acid mol-ecules are linked by O-H?O, O-H?N hydrogen bonds and weak C-H?O hydrogen bonds, forming supra-molecular chains propagating along the b-axis direction. ?-? stacking is observed between nearly parallel thia-zole and benzene rings of adjacent mol-ecules; the centroid-to-centroid distances are 3.8064?(17) and 3.9296?(17)?Å.
Project description:Crystals of the title compound, C(11)H(9)N(5)O(4)S, were obtained from a condensation reaction of 2,4-dinitro-phenyl-hydrazine and methyl 1,3-thia-zol-2-yl ketone. Excluding two methyl H atoms, the mol-ecule displays a planar structure, the dihedral angle between the terminal thia-zole and benzene rings being 1.82?(8)°. The imino group links with adjacent nitro and thia-zole groups by intra-molecular bifurcated hydrogen bonding. The centroid-centroid separation of 3.7273?(11)?Å between nearly parallel benzene and thia-zole rings of adjacent mol-ecules indicates the existence of ?-? stacking in the crystal structure. Weak inter-molecular C-H?O hydrogen bonding is also observed.
Project description:In the mol-ecular structure of the title compound, C(13)H(12)N(2)O(4)S(2), there is a dihedral angle of 0.41?(13)° between the benzene and thia-zole rings. In the crystal, inversion dimers linked by two C-H?O inter-actions together with ?-? stacking between the parallel benzene rings of adjacent mol-ecules [centroid-centroid distance = 3.673?(2)?Å].
Project description:In the title compound, C(19)H(12)FN(3)O(2)S, the chromene ring system and the thia-zole ring are approximately planar [maximum deviations of 0.023?(3)?Å and 0.004?(2)?Å, respectively]. The chromene ring system is inclined at angles of 4.78?(10) and 26.51?(10)° with respect to the thia-zole and benzene rings, respectively, while the thia-zole ring makes a dihedral angle of 23.07?(12)° with the benzene ring. The mol-ecular structure is stabilized by an intra-molecular C-H?O hydrogen bond, which generates an S(6) ring motif. The crystal packing is consolidated by inter-molecular N-H?O hydrogen bonds, which link the mol-ecules into chains parallel to , and by C-H?? and ?-? [centroid-centroid distance = 3.4954?(15)?Å] stacking inter-actions.
Project description:In the title mol-ecule, C(9)H(6)Cl(2)N(2)S, the mean planes of the benzene and thia-zole rings make a dihedral angle of 54.18?(8)°. In the crystal, mol-ecules are joined into dimers with an R(2) (2)(8) ring motif by pairs of N-H?N hydrogen bonds. These dimers are linked by C-H?Cl inter-actions into layers parallel to (011). The thia-zole rings form columns along the c-axis direction, with a centroid-centroid separation of 3.8581?(9)?Å, indicating ?-? inter-actions. An intra-molecular C-H?S contact also occurs.
Project description:In the title mol-ecule, C20H22N2O4S, the pyrimidine ring is in a flattened half-chair conformation and the 3-meth-oxyphenyl substituent is in an axial arrangement. The thia-zole ring forms a dihedral angle of 81.3?(1)° with the benzene ring. In the crystal, weak C-H?S inter-actions link mol-ecules into chains along . In addition, there are ?-? inter-actions between inversion-related thia-zole rings with a centroid-centroid distance of 3.529?(2)?Å. The ethyl group was refined as disordered over two sets of sites with an occupancy ratio of 0.52?(3):0.48?(2).
Project description:In the mol-ecular structure of the title compound, C(10)H(6)Cl(2)N(2)OS, the dihedral angle between the benzene plane and the plane defined by the amide functionality is 8.6?(1)°, while the thia-zole ring plane is twisted with respect to the amide plane by 68.71?(5)°. In the crystal, pairs of inter-molecular N-H?N hydrogen-bond inter-actions connect the mol-ecules into inversion dimers. ?-? inter-actions are also observed between neighbouring thia-zole and phen-yl rings [centroid-centroid distance = 3.5905?(13)?Å] and a weak C-H?? interaction also occurs.
Project description:In the title compound, C(20)H(15)N(3)O(3)S, an intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. The chromene ring system is inclined at dihedral angles of 14.21?(9) and 9.91?(10)°, respectively, with respect to the thia-zole and benzene rings. The thia-zole ring makes a dihedral angle of 24.06?(11)° with the benzene ring. In the crystal structure, O-H?O hydrogen bonds link the mol-ecules into a zigzag chain along . Weak N-H?O and C-H?O inter-actions connect the chains into a three-dimensional network. ?-? stacking inter-actions with a centroid-centroid distance of 3.4209?(14)?Å are also observed between the chains.
Project description:In the title compound, C(28)H(22)BrFN(6)S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia-zole [18.81?(15)°] and triazole [1.83?(16)°] rings indicate a twist in the mol-ecule. A further twist is evident by the dihedral angle of 64.48?(16)° between the triazole ring and the attached benzene ring. In the crystal, C-H?N, C-H?F, C-H?? and ?-? inter-actions [occurring between the thia-zole and triazole rings, centroid-centroid distance = 3.571?(2)?Å] link mol-ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16?(7)%.
Project description:The title compound, C20H21N3OS, was prepared by Huisgen reaction of 5-(4-hexyl-oxyphen-yl)tetra-zole and chloro-benzo-thia-zole. The essentially planar benzo-thia-zolotriazole framework [maximum deviation from the mean plane of 0.077?(1)?Å for the bridgehead N atom] and the phenyl ring form a dihedral angle of 53.34?(5)°. The hex-yloxy chain adopts a gauche-all-anti conformation. The intra-centroid separation of 3.7258?(8)?Å between the triazole and benzene rings is the closest contact between individual mol-ecules in the crystal.