Browse
Submit Data
Databases
API
Help

Dataset Information

21 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Isopropyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

ABSTRACT: The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with isopropanol in toluene. The benzoisothia-zolone ring system is essentially planar, with a mean deviation of 0.018?(2)?Å from the least-squares plane defined by the nine constituent atoms. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

SUBMITTER: Wang XH

PROVIDER: S-EPMC3200666 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Isopropyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Wang Xiang-Hui XH Lin Qiang Q Yang Jian-Xin JX

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with isopropanol in toluene. The benzoisothia-zolone ring system is essentially planar, with a mean deviation of 0.018 (2) Å from the least-squares plane defined by the nine constituent atoms. In the crystal, mol-ecules are linked by weak inter-molecular C-H⋯O hydrogen bonds. ...[more]

PMID: 22065523

Similar Datasets

Ethyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(10)H(9)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with ethyl carbonochloridate in toluol. The benzisothia-zolone ring system is approximately planar, with a maximum deviation from the mean plane of 0.020?(1)?Å for the N atom.

| S-EPMC3200781 | biostudies-literature

Propyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with propyl carbono-chloridate in toluene. The benzoisothiazolone ring system is approximately planar with a maximum deviation from the mean plane of 0.0226 (14) Å for the N atom. Weak inter-molecular C-H⋯O hydrogen bonding occurs in the crystal structure.

| S-EPMC3200959 | biostudies-literature

Butyl 3-oxo-2,3-dihydro-benzo[d][1,2]thia-zole-2-carboxyl-ate.

Project description:The title compound, C(12)H(13)NO(3)S, was synthesised by the reaction of benzo[d]isothia-zol-3(2H)-one with butyl alcohol in toluene. The benzoisothia-zolone ring system is almost planar with a mean deviation of 0.041?(1)?Å. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3239047 | biostudies-literature

Methyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-acetate 1,1-dioxide.

Project description:The title mol-ecule, C(10)H(9)NO(5)S, is composed of two essentially planar units with a dihedral angle of 89.16?(6)° between them. In the crystal structure, there are weak inter-molecular C-H?O inter-actions resulting in dimeric pairs of mol-ecules about inversion centres and chains of mol-ecules extended along the a and c axes, thus stabilizing the structure. In addition, benzothia-zole rings lying parallel to each other with centroid-centroid distances of 3.679?(2) and 3.999?(2)?Å indicate the existence of ?-? stacking inter-actions.

| S-EPMC2961185 | 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-other

Methyl 3-hydr-oxy-4-oxo-3,4-dihydro-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide monohydrate.

Project description:In the mol-ecule of the title compound, C(10)H(9)NO(6)S·H(2)O, the benzothia-zine ring adopts an envelope conformation. An intra-molecular N-H?O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation. In the crystal structure, inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds link the mol-ecules to form a three-dimensional network. There is a ?-? contact between the benzene rings [centroid-centroid distance = 3.972?(2)?Å].

| S-EPMC2959447 | 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

Methyl 4-hy-droxy-2-isopropyl-1,1-dioxo-2H-1,2-benzothia-zine-3-carboxyl-ate.

Project description:In the crystal structure of the title mol-ecule, C(13)H(15)NO(5)S, the S and N atoms of the thia-zine ring exihibit the maximum deviations from the least-squares plane of 0.3008?(6) and 0.3280?(7)?Å, respectively. The ring therefore adopts a half chair conformation. The thia-zine ring is twisted by an angle of 13.29?(7)° with respect to the aromatic ring. The isopropyl substituent is oriented at a dihedral angle of 53.2?(12)° with respect to the thia-zine ring. An intra-molecular O-H?O hydrogen bond occurs. Inter-molecular hydrogen bonding is observed in the crystal structure.

| S-EPMC3152111 | biostudies-literature

Ethyl 6-chloro-2-oxo-4-phenyl-1,2-dihydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C(18)H(14)ClNO(3), the dihydro-quinolin-2-one ring system is almost planar (r.m.s. deviation = 0.033?Å). The carboxyl-ate plane and the phenyl group are twisted away from the dihydro-quinolin-2-one ring system by 50.3?(1) and 64.9?(1)°, respectively. In the crystal structure, inversion-related mol-ecules form R(2) (2)(8) dimers via pairs of N-H?O hydrogen bonds.

| S-EPMC2972051 | biostudies-literature

tert-Butyl 4-isopropyl-2-oxo-6-phenyl-3,4-dihydro-2H-pyran-3-carboxyl-ate.

Project description:In the title compound, C(19)H(24)O(4), the six-membered lactone ring adopts an envelope conformation with the tert-butoxy-carbonyl and isopropyl substituents in axial positions, and the phenyl group in an equatorial position. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2979271 | 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