Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Shah TS

PROVIDER: S-EPMC2979038 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Shah Tariq Saeed TS Siddiqui Waseeq Ahmad WA Tahir M Nawaz MN Hussain Ghulam G

Acta crystallographica. Section E, Structure reports online 20100430 Pt 5

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 π-π stacking inter-actions [centroid-centroid separations = 3.730 (3) and 3.733 (2) Å] help to consolidate the packing. ...[more]

PMID: 21579247

Similar Datasets

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

Project description: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.

| S-EPMC2960984 | biostudies-literature

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-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

4-Chloro-N-(4-chloro-phenyl-sulfon-yl)-N-(3-oxo-2,3-dihydro-1,2-benzisothia-zol-2-yl)benzene-sulfonamide.

Project description:In the title compound, C(19)H(12)Cl(2)N(2)O(5)S(3), the benzene rings of the chloro-phenyl-sulfonyl groups form a dihedral angle of 35.85?(8)° and are inclined at angles of 23.51?(6) and 59.22?(6)° with respect to the essentially planar benzisothia-zole ring system [maximum deviation = 0.030?(2)?Å]. The mol-ecular conformation is stabilized by an intra-molecular C-H?O hydrogen bond. In the crystal packing, mol-ecules are linked into chains parallel to the a axis by inter-molecular C-H?O hydrogen bonds and ?-? stacking inter-actions, with centroid-centroid distances of 3.592?(5)?Å.

| S-EPMC2968287 | biostudies-literature

N-(2-Chloro-phen-yl)-4-hydr-oxy-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

Project description:In the title compound, C(15)H(11)ClN(2)O(4)S, there are two independent mol-ecules in the asymmetric unit, in which the heterocyclic thia-zine rings in both mol-ecules adopt half-chair conformations. The conformations about the C-C and C-N bonds in the central C-C-N-C chain in both mol-ecules are all EZ. There are strong intra-molecular O-H⋯O and N-H⋯N hydrogen bonds resulting in graph-set patterns S(6) and S(5) for the oxo and amino rings, in addition to intra-molecular N-H⋯Cl inter-actions. In the crystal structure, mol-ecules are linked by inter-molecular O-H⋯O and N-H⋯O hydrogen bonds into chains along [100].

| S-EPMC2969961 | 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

3-(3-Chloro-benzo-yl)-4-hydr-oxy-2H-1,2-benzothia-zine 1,1-dioxide.

Project description:In the title compound, C(15)H(10)ClNO(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.476?(5) and 0.227?(5)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The structure is stabilized by inter-molecular N-H?O and C-H?O hydrogen bonds. In addition, intra-molecular O-H?O and C-H?N inter-actions are also present.

| S-EPMC2984067 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

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