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3-(2-Methyl-1,3-benzo-thia-zol-3-ium-3-yl)propane-1-sulfonate monohydrate.

ABSTRACT: In the title hydrated zwitterion, C11H13NO3S2·H2O, the N-C-C-C and C-C-C-S torsion angles in the side-chain are 171.06?(14) and 173.73?(12)°, respectively. In the crystal, inversion-related mol-ecules are ?-stacked with an inter-planar separation of 3.3847?(2)?Å. O-H?O hydrogen bonds link inversion-related mol-ecules with a pair of water mol-ecules to form R 4 (2)(8) rings. The closest S?S contact is 3.4051?(15)?Å between inversion-related mol-ecules.

SUBMITTER: Zhang GC

PROVIDER: S-EPMC4051035 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

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3-(2-Methyl-1,3-benzo-thia-zol-3-ium-3-yl)propane-1-sulfonate monohydrate.

Zhang Guo-Cui GC Kong Ming M Li Sheng-Li SL

Acta crystallographica. Section E, Structure reports online 20140524 Pt 6

In the title hydrated zwitterion, C11H13NO3S2·H2O, the N-C-C-C and C-C-C-S torsion angles in the side-chain are 171.06 (14) and 173.73 (12)°, respectively. In the crystal, inversion-related mol-ecules are π-stacked with an inter-planar separation of 3.3847 (2) Å. O-H⋯O hydrogen bonds link inversion-related mol-ecules with a pair of water mol-ecules to form R 4 (2)(8) rings. The closest S⋯S contact is 3.4051 (15) Å between inversion-related mol-ecules. ...[more]

PMID: 24940284

Similar Datasets

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.

| S-EPMC5588571 | biostudies-literature

N-(1,3-Benzo-thia-zol-2-yl)acetamide.

Project description:The title compound, C9H8N2OS, crystallizes with two mol-ecules (A and B) in the asymmetric unit. The dihedral angles between the mean planes of the 1,3-benzo-thia-zol-2-yl ring system and the acetamide group are 2.7?(4) (mol-ecule A) and 7.2?(2)?Å (mol-ecule B). In the crystal, pairs of N-H?N hydrogen bonds link the A and B mol-ecules into dimers, generating R 2 (2)(8) loops. The dimers stack along [100].

| S-EPMC3884296 | biostudies-literature

3-(4-Meth-oxy-phen-yl)-1,3-selenazolo[2,3-b][1,3]benzo-thia-zol-4-ium hydrogen sulfate.

Project description:The title compound, C16H12NOSSe(+)·HSO4 (-), was obtained from a mixture of 3-(4-meth-oxy-phen-yl)[1,3]selenazolo[2,3-b][1,3]benzo-thia-zol-4-ium chloride and potassium hydrogen sulfate. In the cation, the benzene ring is twisted by 71.62?(7)° from the tricycle mean plane. In the crystal, O-H?O hydrogen bonds link the anions into chains along [100]. The anions in adjacent chains are linked via weak C-H?O hydrogen bonds. The crystal packing exhibits short inter-molecular contacts between the chalcogen unit and the O atoms: Se?O(anion) 2.713?(3), Se?O(cation) 2.987?(3) and S?O(anion) 2.958?(3)?Å.

| S-EPMC3648238 | biostudies-literature

2-(1,3-Thia-zol-4-yl)benzimidazolium nitrate monohydrate.

Project description:In the title compound, C(10)H(8)N(3)S(+)·NO(3) (-)·H(2)O, one of the N atoms of the benzimidazole unit is protonated, unlike than that in the thia-zole group. This protonation leads to equalization of the bond angles at the two N atoms of the benzimidazole group. The benzimidazole and thia-zole systems are almost coplanar, forming a dihedral angle of 0.5?(2)°. In the crystal, the nitrate anion and water mol-ecule bridge the thia-bendazolium cations through N-H?O and O-H?O hydrogen bonds, leading to a supra-molecular network based on an infinite one-dimensional chain using [001] as base vector.

| S-EPMC2984023 | biostudies-literature

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.

| S-EPMC3379442 | biostudies-literature

(2E)-2-(1,3-Benzo-thia-zol-2-yl)-3-(di-methyl-amino)-prop-2-ene-nitrile.

Project description:The mol-ecular conformation of title compound, C12H11N3S, is almost planar [maximum deviation = 0.063 (2) Å]; an intra-molecular C-H⋯N hydrogen bond is noted. In the crystal, mol-ecules inter-act with each other via π-π stacking inter-actions between thia-zole rings [centroid-centroid distance = 3.7475 (9) Å] and methyl-H⋯π(C6) inter-actions, forming columns along the a axis.

| S-EPMC3914091 | biostudies-literature

2-Amino-5-ethoxy-carbonyl-4-methyl-thia-zol-3-ium chloride monohydrate.

Project description:In the crystal structure of the title compound, C(7)H(11)N(2)O(2)S(+)·Cl(-)·H(2)O, the cations, anions and water mol-ecules are linked by inter-molecular N-H?O, N-H?Cl, O-H?O and O-H?Cl hydrogen bonds, forming layers stacked along [20].

| S-EPMC2977512 | biostudies-literature

Bis[2-(1,3-benzo-thia-zol-2-yl)phenyl-?(2) C (1),N][1,3-bis-(4-bromo-phen-yl)propane-1,3-dionato-?(2) O,O']iridium(III).

Project description:The title complex, [Ir(C15H9Br2O2)(C13H8NS)2], lies about a crystallographic twofold rotation axis passing through the Ir(III) atom and the central C atom of the bis-(bromo-phen-yl)propane-1,3-dionate ligand. The Ir(III) atom adopts a distorted octa-hedral geometry coordinated by two N atoms in the axial positions, and two C and two O atoms in the equatorial plane. The dihedral angle between the two thia-zole ring systems in the complex is 77.45?(10)°.

| S-EPMC3793684 | biostudies-literature

2-(6-Bromo-benzo[d]thia-zol-2-yl)-5,5-di-methyl-thia-zol-4(5H)-one.

Project description:The title compound, C12H9BrN2OS2, was obtained by reacting 6-bromo-benzo[d]thia-zole-2-carbo-nitrile in iso-propanol with ethyl 2-mercapto-2-methyl-propano-ate at reflux temperature for several hours. The resulting di-methyl-oxyluciferin derivative shows partial double-bond character of the carbon-carbon bond between the two heterocyclic moieties [C-C = 1.461?(3)?Å]. This double bond restricts rotation around this C-C axis, therefore leading to an almost planar mol-ecular structure [N-C-C-S torsion angle = 9.7?(3)°]. The five-membered thiazoline ring is not completely planar as a result of the bulky S atom [C-S-C-C torsion angle = 5.17?(12)°].

| S-EPMC3885071 | biostudies-literature

Polymorphism of bis-(1,3-benzo-thia-zol-2-yl) tri-thio-carbonate.

Project description:The polymorphism of the title compound, C15H8N2S5, is reported, in which the (syn,syn) and (syn,anti) conformers simultaneously crystallized from a chloro-form solution. The complete mol-ecule of the (syn,syn) form is generated by a crystallographic twofold axis. The geometries of both conformers are compared in detail, revealing no significant differences in bond lengths, despite different bond angles because of the conformational changes. Analysis of the inter-molecular inter-actions, aided by Hirshfeld surfaces, shows distinctive S?S and S?N contacts only for the (syn,anti) conformer. Aromatic ?-?-stacking inter-actions are found for both conformers, which occur for the (syn,anti) conformer between pairs of mol-ecules, but are continuous stacks in the (syn,syn) conformer. Non merohedral twinning was found for the crystal of the (syn,anti) conformer used for data collection.

| S-EPMC7336794 | biostudies-literature

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