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Crystal structure of methyl 2-hy-droxy-5-[(4-oxo-4,5-di-hydro-1,3-thia-zol-2-yl)amino]benzoate.

ABSTRACT: The title compound, C11H10N2O4S, crystallized with two independent mol-ecules (A and B) in the asymmetric unit. They differ primarily in the rotational orientation of the five-membered heterocyclic ring. In mol-ecule A this ring is inclined to the benzene ring by 48.17?(8)°, while in mol-ecule B the same dihedral angle is 23.07?(8)°. In each mol-ecule there is an intra-molecular O-H?O hydrogen bond involving the adjacent hydroxyl group and the ester carbonyl O atom. In the crystal, the A mol-ecules are linked via pairs of N-H?N hydrogen bonds, forming inversion dimers. These dimers are linked to the B mol-ecules via N-H.·O, C-H?O and C-H?S hydrogen bonds forming corrugated sheets lying parallel to (102).

SUBMITTER: Mohamed SK

PROVIDER: S-EPMC4420109 | biostudies-literature | 2015 May

REPOSITORIES: biostudies-literature

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(E)-N'-Hy-droxy-1,3-diphenyl-4,5-di-hydro-1H-pyrazole-5-carboximidamide.

Project description:In the mol-ecule of the title compound, C(16)H(16)N(4)O, the pyrazole ring makes dihedral angles of 8.52?(13) and 9.26?(12)° with the phenyl rings. The dihedral angle between the benzene rings is 1.86?(13)°. In the crystal, mol-ecules are linked into centrosymmetric dimers via pairs of O-H?N hydrogen bonds. Weak N-H?N inter-actions connect the dimers into a chain along the [100] direction. The pyrazole ring adopts a highly flattened envelope conformation.

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2-Anilino-3-(2-hy-droxy-prop-yl)-4-methyl-1,3-thia-zol-3-ium chloride.

Project description:In the title compound, C(13)H(17)N(2)OS(+)·Cl(-), the thia-zolium ring mean plane makes a dihedral angle of 55.46?(9)° with the benzene ring. In the propanol group, the N-C-C-C and N-C-C-O torsion angles are 172.58?(15) and 52.9?(2)°, respectively, and the S-C-C-C torsion angle is 178.99?(18)°. In the crystal, mol-ecules are linked by O-H?Cl and N-H?Cl hydrogen bonds, forming zigzag chains along [001]. There is also a C-H?Cl inter-action present.

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Crystal structures of 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium benzoate and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate.

Project description:In both 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3- benzo-thia-zol-3-ium benzoate, C11H19N2S+·C7H5O2-, (I), and 2-amino-4,4,7,7-tetra-methyl-4,5,6,7-tetra-hydro-1,3-benzo-thia-zol-3-ium picrate (2,4,6-tri-nitro-phenolate), C11H19N2S+·C6H2N3O7-, (II), the cations are conformationally chiral as the six-membered rings adopt half-chair conformations, which are disordered over two sets of atomic sites giving approximately enanti-omeric disorder. For both cations, the bond lengths indicate delocalization of the positive charge comparable to that in an amidinium cation. The bond lengths in the picrate anion in (II) are consistent with extensive delocalization of the negative charge into the ring and onto the nitro groups, in two of which the O atoms are disordered over two sets of sites. In (I), the ionic components are linked by N-H?O hydrogen bonds to form a chain of rings, and in (II), the N-H?O hydrogen bonds link the components into centrosymmetric four-ion aggregates containing seven hydrogen bonded rings of four different types.

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Project description:In the title compound C(11)H(13)N(3)OS, the aromatic ring and the dihydro-pyrazole ring are oriented orthogonally with respect to each other, making a dihedral angle of 89.92?(9)°. An intra-molecular O-H?S hydrogen bond occurs. In the crystal, weak N-H?N and N-H?S hydrogen bonds link the mol-ecules into a columnar stack propagating along the b axis.

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