Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Methyl-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

ABSTRACT: All atoms of the title mol-ecule, C(8)H(7)NO(3)S, except the two oxide O atoms and two H atoms of the methyl group, lie on a crystallographic mirror plane. The crystal structure is stabilized by weak inter- and intra-molecular C-H⋯O hydrogen bonds.

SUBMITTER: Siddiqui WA

PROVIDER: S-EPMC2960984 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

2-(Prop-2-en-yl)-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

Project description:In the title compound, C(10)H(9)NO(3)S, the benzisothia-zole group is almost planar (with a maximum deviation of 1.61?Å). The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds, forming a chain of mol-ecules along b.

| S-EPMC2969636 | biostudies-literature

2-n-Butyl-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

Project description:The crystal packing of the title compound, C(11)H(13)NO(3)S, exhibits weak inter-molecular C-H?O hydrogen bonding, which links mol-ecules related by translation along the b axis into chains, and ?-? inter-actions [centroid-centroid distance of 3.778?(2)?Å between benzene rings].

| S-EPMC2961223 | biostudies-other

2-[(E)-3-Phenyl-prop-2-en-yl]-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

Project description:In the crystal structure of the title compound, C(16)H(13)NO(3)S, the benzisothia-zole group is almost planar (r.m.s. deviation for all non-H atoms excluding the two O atoms bonded to S = 0.009 Å). The dihedral angle between the fused ring and the terminal ring is 13.8 (1)°. In the crystal, mol-ecules are linked through inter-molecular C-H⋯O contacts forming a chain of mol-ecules along b.

| S-EPMC2977698 | biostudies-literature

2-[2-(3-Chloro-phen-yl)-2-oxoeth-yl]-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

Project description:In the title compound, C(15)H(10)ClNO(4)S, the benzothia-zole ring system is essentially planar [maximum deviation = 0.0382?(13)?Å for the N atom] and forms a dihedral angle of 74.43?(6)° with the chloro-substituted benzene ring. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds form R(2) (2)(10) and R(2) (2)(16) ring motifs.

| S-EPMC2983590 | biostudies-literature

2-[2-(3-Methoxy-phen-yl)-2-oxoeth-yl]-1,2-benzisothia-zol-3(2H)-one 1,1-dioxide.

Project description:In the title compound, C(16)H(13)NO(5)S, the benzothia-zole unit is essentially planar [maximum deviation = 0.0501?(10)?Å for the S atom] and is oriented at a dihedral angle of 67.85?(5)° with respect to the meth-oxy-substituted benzene ring. The mean plane of the meth-oxy group is oriented at 14.3?(3)° with respect to the benzene ring to which it is attached. In the crystal structure, weak C-H?O hydrogen bonds form macrocyclic rings with R(2) (2)(10) and R(2) (2)(12) motifs.

| S-EPMC2983639 | biostudies-literature

2-[(Methyl-sulfan-yl)meth-yl]-1,2-benz-isothia-zol-3(2H)-one 1,1-dioxide.

Project description:In the title mol-ecule, C(9)H(9)NO(3)S(2), the essentially planar benzisothia-zole ring system and the C-S-C atoms of the methyl-sulfanyl side chain form an angle of 64.45 (7)°. The structure is devoid of any classical hydrogen bonding. However, weak non-classical inter- and intra-molecular hydrogen bonds of the type C-H⋯O are present.

| S-EPMC2959482 | biostudies-literature

2-(3-Methyl-but-2-en-1-yl)-1,2-benziso-thia-zol-3(2H)-one 1,1-dioxide.

Project description:In the title compound, C(12)H(13)NO(3)S, a saccharin derivative, the dihedral angle between the aromatic and isothia-zole rings is 2.91 (12)°. The planar 3,3-dimethyl-allyl group [maximum deviation = 0.0086 (16) Å] is oriented at dihedral angles of 71.86 (7) and 74.35 (7)° with respect to the aromatic and isothia-zole rings, respectively. In the crystal structure, weak inter-molecular C-H⋯O inter-actions link the mol-ecules into chains along the c axis. A weak C-H⋯π inter-action is also present.

| S-EPMC2977681 | biostudies-literature

N-(3-Chloro-phen-yl)-1,2-benzisothia-zol-3-amine 1,1-dioxide.

Project description:In the title compound, C(13)H(9)ClN(2)O(2)S, the dihedral angle between the aromatic ring systems is 6.00?(12)° and an intra-molecular C-H?N inter-action generates an S(6) ring. In the crystal, mol-ecules inter-act by way of C-H?O and N-H?O bonds, generating R(2) (1)(7) and R(2) (2)(10) ring motifs, and aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.730?(3) and 3.733?(2)?Å] help to consolidate the packing.

| S-EPMC2979038 | biostudies-literature

2-(2-Oxo-2-phenyl-ethyl)-1,2-benziso-thia-zol-3(2H)-one 1,1-dioxide.

Project description:In the title compound, C(15)H(11)NO(4)S, the benzothia-zole unit is essentially planar [maximum deviation = 0.0644 (14) Å for the N atom] and forms a dihedral angle 54.43 (6)° with the phenyl ring. In the crystal structure, weak bifurcated C-H⋯O hydrogen bonds involving the carbonyl O atoms as acceptors result in R(2) (2)(7) ring motifs.

| S-EPMC2983549 | biostudies-literature

Methyl 4-eth-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

Project description:In the crystal structure of the title compound, C(13)H(15)NO(5)S, the mol-ecules exhibit weak S=O⋯H-C and C=O⋯H-C inter-molecular inter-actions and arrange themselves into centrosymmetric dimers by means of π-π inter-actions (ring centroids are separated by 3.619 Å, while the closest C⋯C contacts are 3.514 Å). 1,2-Benzothia-zines of this kind have a range of biological activities and are used as medicines in the treatment of inflammation and rheumatoid arthritis.

| S-EPMC2962229 | 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