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Crystal structure of 2-amino-3-ethyl-4,5-di-hydro-1,3-thia-zol-3-ium 3-chloro-benzo-ate.

ABSTRACT: The title salt, C5H11N2S(+)·C7H4ClO2 (-), comprises a 2-amino-3-ethyl-4,5-di-hydro-1,3-thia-zol-3-ium cation in which the five-membered ring adopts an envelope conformation with the methyl-ene C adjacent to the S atom being the flap, and a planar 3-chloro-benzoate anion (r.m.s. deviation for the 10 non-H atoms = 0.021?Å). The most prominent feature of the crystal packing are N-H?O hydrogen bonds whereby the two amine H atoms bridge two carboxyl-ate O atoms resulting in the formation of a centrosymmetric 12-membered {?HNH?OCO}2 synthon involving two cations and two anions. These aggregates are linked by C-H?O inter-actions to form a supra-molecular chain along the a-axis direction.

SUBMITTER: Hizam SM

PROVIDER: S-EPMC4459344 | biostudies-literature | 2015 Jun

REPOSITORIES: biostudies-literature

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Crystal structure of 2-amino-3-ethyl-4,5-di-hydro-1,3-thia-zol-3-ium 3-chloro-benzo-ate.

Hizam Sara Maira M SM Yamin Bohari M BM

Acta crystallographica. Section E, Crystallographic communications 20150507 Pt 6

The title salt, C5H11N2S(+)·C7H4ClO2 (-), comprises a 2-amino-3-ethyl-4,5-di-hydro-1,3-thia-zol-3-ium cation in which the five-membered ring adopts an envelope conformation with the methyl-ene C adjacent to the S atom being the flap, and a planar 3-chloro-benzoate anion (r.m.s. deviation for the 10 non-H atoms = 0.021 Å). The most prominent feature of the crystal packing are N-H⋯O hydrogen bonds whereby the two amine H atoms bridge two carboxyl-ate O atoms resulting in the formation of a centros ...[more]

PMID: 26090175

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

Tris(2-hydroxy-ethyl)ammonium 1,3-benzo-thia-zole-2-thiol-ate.

Project description:In the title compound, C(6)H(16)NO(3) (+)·C(7)H(4)NS(2) (-), the cations and anions are connected by O-H?N and O-H?S hydrogen bonding. Weak C-H?O hydrogen bonding between adjacent cations helps to stabilize the crystal structure.

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

Project description: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.

| S-EPMC4051035 | 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.

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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

2-Ureido-1,3-thia-zol-3-ium dihydrogen phosphate.

Project description:The title compound, C(4)H(6)N(3)OS(+)·H(2)PO(4) (-), (I), was obtained as a result of hydrolysis of [(1,3-thia-zol-2-yl-amino)-carbon-yl]-phospho-ramidic acid, (II), in water. X-ray analysis has shown that the N-P bond in (II) breaks, leading to the formation of the substituted carbamide (I). This compound exists as an inter-nal salt. The unit cell consists of a urea cation and an anion of H(2)PO(4) (-). Protonation of the N atom of the heterocyclic ring was confirmed by the location of the H atom in a difference Fourier map. The mol-ecules of substituted urea are connected by O?O hydrogen bonds into unlimited planes. In turn, those planes are connected to each other via N-H?O hydrogen bonds with mol-ecules of phospho-ric acid, forming a three-dimensional polymer.

| S-EPMC3151748 | biostudies-literature

5-Chloro-4'-ethyl-3H-spiro-[1,3-benzo-thia-zole-2,1'-cyclo-hexa-ne].

Project description:In the title compound, C(14)H(18)ClNS, the 2,3-dihydro-1,3-thia-zole ring adopts an envelope with the S,N-bound C atom at the flap and the cyclo-hexane ring adopts a chair conformation. In the crystal, N-H?S hydrogen bonds with C(5) motifs connect the mol-ecules into chains parallel to the c axis.

| S-EPMC3344578 | biostudies-literature

{2-[(1,3-Benzo-thia-zol-2-yl)meth-oxy]-5-chloro-phen-yl}(4-chloro-phen-yl)methan-one.

Project description:In the title compound, C21H13Cl2NO2S, the benzo-thia-zole ring makes dihedral angles of 0.94?(1) and 70.65?(5)° with the 4-chloro-phenyl-methanone unit and the 5-chloro-phenyl ring, respectively. The dihedral angle between the 4-chloro-phenyl-methanone unit and the 5-chloro-phenyl ring is 66.20?(5)°. The crystal structure consists of dimeric units generated by C-H?N hydrogen bonds, further linked by C-H?O and C-H?? inter-actions, leading to a three-dimensional network.

| S-EPMC3770393 | biostudies-literature

Crystal structure of ethyl 4-(2-chloro-phen-yl)-2-methyl-4H-pyrimido[2,1-b][1,3]benzo-thia-zole-3-carboxyl-ate.

Project description:In the title compound, C20H17ClN2O2S, the dihedral angle between the planes of the benzo-thia-zole fused ring system (r.m.s. deviation = 0.024 Å) and the chloro-benzene ring is 89.62 (12)°. The ester C-O-C-C side chain has an anti orientation [torsion angle = -155.2 (3)°]. In the crystal, weak aromatic π-π stacking inter-actions are observed between the phenyl and pyrimidine rings [centroid-centroid seperation = 3.666 (2) Å].

| S-EPMC4555405 | biostudies-literature

Crystal structure of ethyl 4-(2,4-di-chloro-phen-yl)-2-methyl-4H-benzo[4,5]thia-zolo[3,2-a]pyrimidine-3-carboxyl-ate.

Project description:In the title compound, C20H16Cl2N2O2S, the pyrimidine ring has a screw-boat conformation. The attached di-chloro-phenyl ring is twisted at an angle of 89.29?(13)° with respect to the pyrimidine ring mean plane. The benzo-thia-zole group is approximately planar (r.m.s. deviation = 0.008?Å) and inclined to the pyrimidine ring mean plane by 3.04?(10)°. The carboxyl-ate group assumes an extended conformation with respect to the pyrimidine ring, which can be seen from the O=C-O-C torsion angle of 3.2?(4) °. In the crystal, mol-ecules are linked via C-H?O and C-H?N hydrogen bonds, forming slabs lying parallel to (100).

| S-EPMC4420040 | biostudies-literature

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