Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1λ(6),2-benzothia-zol-2-yl)acetate.

ABSTRACT: In the title mol-ecule, C(12)H(13)NO(5)S, the benzisothia-zole ring system is essentially planar (r.m.s. deviation = 0.0169 Å) as is the -C-C(=O)-O-C- sequence of atoms in the vicinity of the acetate group (r.m.s. deviation = 0.0044 Å). The mean plane of these atoms forms a dihedral angle of 88.41 (7)° with the benzisothia-zole ring system. In the crystal, weak C-H⋯O hydrogen bonds involving methyl-ene and methyne H atoms form R(4) (3)(20) graph-set motifs.

SUBMITTER: Zia-Ur-Rehman M

PROVIDER: S-EPMC3435796 | biostudies-literature | 2012 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Propan-2-yl 2-(1,1,3-trioxo-2,3-dihydro-1λ(6),2-benzothia-zol-2-yl)acetate.

Zia-Ur-Rehman Muhammad M Shahid Bilal B Siddiqui Hamid Latif HL Ahmad Tanveer T Parvez Masood M

Acta crystallographica. Section E, Structure reports online 20120823 Pt 9

In the title mol-ecule, C(12)H(13)NO(5)S, the benzisothia-zole ring system is essentially planar (r.m.s. deviation = 0.0169 Å) as is the -C-C(=O)-O-C- sequence of atoms in the vicinity of the acetate group (r.m.s. deviation = 0.0044 Å). The mean plane of these atoms forms a dihedral angle of 88.41 (7)° with the benzisothia-zole ring system. In the crystal, weak C-H⋯O hydrogen bonds involving methyl-ene and methyne H atoms form R(4) (3)(20) graph-set motifs. ...[more]

PMID: 22969642

Similar Datasets

Methyl 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothia-zol-2-yl)acetate: a monoclinic polymorph.

Project description:In the title compound, C(10)H(9)NO(5)S, the fused ring system and the planar (r.m.s. deviation = 0.0037 Å) methoxy-carbonyl-methyl side chain form a dihedral angle of 84.67 (10)°. The crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds. A triclinic polymorph of the title compound is already known [Siddiqui et al. (2008 ▶). Acta Cryst. E64, o859].

| S-EPMC2979295 | biostudies-literature

N-(4-Hydroxy-phen-yl)-2-(1,1,3-trioxo-2,3-di-hydro-1,2-benzothia-zol-2-yl)-acet-amide.

Project description:In the title compound, C(15)H(12)N(2)O(5)S, the benzisothia-zole group is approximately planar (r.m.s. deviation excluding H atoms and the two O atoms bonded to S = 0.023 Å). The dihedral angle between the benzisothia-zole ring and the terminal phenol ring is 84.9 (1)°. In the crystal, mol-ecules are joined by N-H⋯O and O-H⋯O hydrogen bonds, and π-stacking inter-actions are observed between alternating phenol and benzisothia-zole rings [centroid-centroid distances = 3.929 (3) and 3.943 (3) Å].

| S-EPMC2969438 | biostudies-literature

2-[2-(2-Chloro-phen-yl)-2-oxoeth-yl]-2,3-dihydro-1λ(6),2-benzothia-zole-1,1,3-trione.

Project description:The asymmetric unit of the title compound, C(15)H(10)ClNO(4)S, contains two independent conformers wherein the 2-chloro-phenyl group in one is rotated by approximately 180° compared to the other mol-ecule. This affects the S-N-C-C(=O) and N-C-C(=O)-C torsion angles giving vlaues of -87.0 (2) and 158.7 (2)° in one mol-ecule and -104.3 (2) and -173.4 (2)° in the other. The benzisothia-zole ring systems in the two mol-ecules are essentially planar (r.m.s. deviations = 0.017 and 0.010 Å) and form dihedral angles of 73.53 (7) and 73.26 (6)° with the benzene rings. In the crystal, there are weak π-π inter-actions between the benzene rings of the benzisothia-zole groups and symmetry-related chloro-benzene rings with centroid-centroid distances of 3.6178 (13) and 3.6267 (15) Å. In addition, pairs of weak inter-molecular C-H⋯O hydrogen bonds form inversion dimers which are connected by further C-H⋯O hydrogen bonds into a three-dimensional network.

| S-EPMC3435829 | biostudies-literature

Ethyl 2-(4-chloro-2-oxo-2,3-dihydro-1,3-benzothia-zol-3-yl)acetate.

Project description:In the mol-ecule of the title compound, C(11)H(10)ClNO(3)S, the benzene and thia-zole rings are oriented at a dihedral angle of 1.25 (3)°. Intra-molecular C-H⋯O and C-H⋯Cl inter-actions result in the formation of two five-membered rings which both adopt envelope conformations.

| S-EPMC2969022 | biostudies-literature

2-Ethyl-2,3-dihydro-1,2-benzothia-zole-1,1,3-trione.

Project description:In the title mol-ecule, C(9)H(9)NO(3)S, the bond lengths and angles fall within normal ranges. All nine ring atoms almost lie in a common plane (r.m.s. deviation 0.021 Å). In the crystal, symmetry-related mol-ecules are linked via C-H⋯O hydrogen bonds, forming a three-dimensional network.

| S-EPMC3099867 | biostudies-literature

2,3-Dihydro-1λ(6),2-benzothia-zine-1,1,4-trione.

Project description:In the title compound, C(8)H(7)NO(3)S, the benzene ring is oriented at a dihedral angle of 69.25 (7)° to the S and O atoms of the sulfonyl group. The heterocyclic ring approximates to an envelope, with the N atom in the flap position. In the crystal, mol-ecules are linked by N-H⋯O(c) (c = carbon-yl) hydrogen bonds, forming C(5) chains along [001]. Two R(2) (2)(10) loops arise from pairs of C-H⋯O hydrogen bonds and a weak aromatic π-π stacking inter-action [centroid-centorid separation = 3.8404 (11) Å] also occurs.

| S-EPMC3344451 | biostudies-literature

2-(3-Oxo-2,3-dihydro-1,2-benzothia-zol-2-yl)acetic acid.

Project description:In the title compound, C(9)H(7)NO(3)S, the benzoisothia-zolone ring system is essentially planar, with a maximum deviation of 0.013 (2) Å. In the crystal, mol-ecules are linked via O-H⋯O hydrogen bonds, forming chains along [010]. In addition, weak inter-molecular C-H⋯O hydrogen bonds are present.

| S-EPMC3238948 | biostudies-literature

2-[2-(2-Bromo-phen-yl)-2-oxoeth-yl]-1λ(6),2-benzothia-zole-1,1,3-trione.

Project description:The asymmetric unit of the title compound, C(15)H(10)BrNO(4)S, contains two different conformers in which the benzisothia-zole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothia-zole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two mol-ecules. The crystal structure is stabilized by π-π inter-actions between the benzene rings of the benzisothia-zole moieties of one mol-ecule and bromo-benzene rings of the other mol-ecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak inter-molecular C-H⋯O hydrogen bonds, which form inversion dimers.

| S-EPMC3379449 | biostudies-literature

4-Meth-oxy-N-[6-methyl-2,3-dihydro-1,3-benzothia-zol-2-yl-idene]benzene-sulfonamide.

Project description:The title compound, C(15)H(14)N(2)O(3)S(2), is of inter-est with respect to its biological activity. The crystal structure is stabilized by inter-molecular N-H⋯N, C-H⋯O and C-H⋯π hydrogen-bonding inter-actions, as well as offset π-π inter-actions [distance between the centroids of the aryl and thiazole rings of adjacent molecules of 3.954 (2) Å].

| S-EPMC2915288 | biostudies-literature

Ethyl 2-{(2Z)-2-[(1-naphthyl-sulfon-yl)imino]-2,3-dihydro-1,3-thia-zol-4-yl}acetate monohydrate.

Project description:The title compound, C(17)H(16)N(2)O(4)S(2)·H(2)O, is of inter-est with respect to its anti-diabetic and anti-obesity activity. In the crystal, the packing is stabilized by three cooperative inter-actions: offset π-π inter-actions [centroid-centroid distance = 3.604 (2) Å], as well as C-H⋯O and O-H⋯O hydrogen bonds. N-H⋯O inter-actions also occur.

| S-EPMC3009274 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data