Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Propyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

ABSTRACT: In the title compound, C(11)H(13)NO(3)S, a benzothia-zine derivative, the heterocycle adopts a sofa conformation. In the crystal, weak C-H?O hydrogen bonds connect the mol-ecules into a three-dimensional network.

SUBMITTER: Khan IU

PROVIDER: S-EPMC3009034 | biostudies-literature | 2010 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Propyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Khan Islam Ullah IU Shafiq Muhammad M Arshad Muhammad Nadeem MN

Acta crystallographica. Section E, Structure reports online 20101020 Pt 11

In the title compound, C(11)H(13)NO(3)S, a benzothia-zine derivative, the heterocycle adopts a sofa conformation. In the crystal, weak C-H⋯O hydrogen bonds connect the mol-ecules into a three-dimensional network. ...[more]

PMID: 21589025

Similar Datasets

1-Methyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:In the crystal structure of the title compound, C(9)H(9)NO(3)S, there is distorted tetra-hedral geometry around the S atom. The sulfonyl group is almost normal to the benzene ring, while the carbonyl O atom and methyl C atom are on opposite sides of this ring. The heterocyclic ring adopts a half-boat conformation with the S atom out of the plane. The mol-ecules are dimerized by hydrogen bonding involving the benzene ring and the sulfonyl group. These dimers are linked to each other in the same way. There is an intra-molecular hydrogen bond between a methyl C-H group and a sulfonyl O atom, and a ?-? inter-action between the aromatic rings of two dimers at a centroid-to-centroid distance of 3.6373?(13)?Å.

| S-EPMC2960778 | biostudies-literature

1-Ethyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:In the title compound, C(10)H(11)NO(3)S, there is distorted tetra-hedral geometry around the S atom. The heterocyclic thia-zine ring adopts a half-chair conformation. The ethyl and sulfonyl groups form dihedral angles of 82.53?(13) and 88.91?(9)°, respectively, with the plane formed by the benzothia-zine ring, excluding the S atom; the S atom and the ethyl group lie on opposite sides of the ring. The mol-ecules are linked into dimers by inter-molecular C-H?O hydrogen bonds involving benzene C-H and carbonyl O atoms, thus forming eight-membered rings. The dimers are linked into chains via inter-actions of a similar type. There is an intra-molecular C-H?O hydrogen bond.

| S-EPMC2960787 | biostudies-literature

6-Bromo-1-ethyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:In the title compound, C(10)H(10)BrNO(3)S, the S atom is four-coordinated in a distorted tetra-hedral configuration with nearly equal S=O bond distances; the S-C and S-N bond lengths are 1.755?(3) and 1.649?(3)?Å, respectively. The heterocyclic thia-zine ring adopts a twist conformation. Adjacent mol-ecules are attached to each other through inter-molecular C-H?O hydrogen bonds, forming R(2) (2)(8) and R(2) (2)(14) ring motifs. The mol-ecules are stabilized by intra- and inter-molecular hydrogen bonds, forming a three-dimensional polymeric network.

| S-EPMC2968245 | biostudies-literature

3,3-Dichloro-1-ethyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:In the title compound, C(10)H(9)Cl(2)NO(3)S, the S atom, which is a component atom of a heterocyclic ring, shows tetra-hedral coordination. The heterocyclic ring is not planar.

| S-EPMC2968373 | biostudies-literature

6-Bromo-1-methyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:In the crystal structure of the title compound, C(9)H(8)BrNO(3)S, the thia-zine ring is in the twisted form. In the crystal, pairs of inter-molecular C-H⋯O hydrogen bonds form inversion dimers with an R(2) (2)(8) ring motif. Weak inter-molecular C-H⋯Br and C-H⋯π inter-actions are also present.

| S-EPMC2977846 | biostudies-literature

6-Bromo-3,3-dichloro-1-methyl-1H-2,1-benzothia-zin-4(3H)-one 2,2-dioxide.

Project description:The monomeric title compound, C(9)H(6)BrCl(2)NO(3)S, has an envelope-shaped thia-zine ring with the S atom 0.879?(9)?Å out of the mean square plane of the envelope. The ?-? distances between the centroids of the heterocyclic rings are 4.191?(5) and 4.110?(5)?Å. The closest intermolecular inter-actions between the O atoms of the carbonyl and sulfonyl groups with Br and Cl atoms are 2.987?(7) and 2.992?(8)?Å, respectively.

| S-EPMC2969529 | biostudies-literature

3,3,6-Tribromo-1-methyl-1H-2,1-benzo-thia-zin-4(3H)-one 2,2-dioxide.

Project description:In the title compound, C(9)H(6)Br(3)NO(3)S, a halogenated benzothia-zine derivative, the thia-zine ring adopts a sofa conformation. The crystal studied was a racemic twin with a contribution of 72?(1)% of the major domain.

| S-EPMC3011660 | biostudies-literature

3,3-Dibromo-1-ethyl-1H-2,1-benzo-thiazin-4(3H)-one 2,2-dioxide.

Project description:In the mol-ecule of the title compound, C(10)H(9)Br(2)NO(3)S, the S atom is four-coordinated in distorted tetra-hedral configuration. The heterocyclic thia-zine ring adopts a twist conformation. An intra-molecular C-H?O hydrogen bond results in the formation of a non-planar five-membered ring. In the crystal structure, inter-molecular C-H?O hydrogen bonds link the mol-ecules into infinite chains along the c axis.

| S-EPMC2961809 | biostudies-other

3-Fluoro-12H-benzimidazo[2,1-b][1,3]benzothia-zin-12-one.

Project description:In the title compound, C(14)H(7)FN(2)OS, prepared by the reaction of 2-bromo-4-fluoro-benzoyl choride with 2-mercaptobenzimidazole, the four-membered fused-ring system is essentially planar [maximum deviation from the mean plane = 0.035?(2)?Å]. The crystal packing is stabilized by weak inter-molecular ?-? [minimum ring centroid-centroid separation = 3.509?(7)?Å], weak C-F?? [F?centroid = 3.4464?(17)?Å, C-F?centroid = 97.72?(11)°] and C-O?? [O?centroid = 3.5230?(16) and 3.7296?(17)?Å, C-O?centroid = 86.40?(10) and 86.25?(10)°] inter-actions and weak inter-molecular C-H?N hydrogen bonds.

| S-EPMC3275067 | biostudies-literature

2-Methyl-12H-benzimidazo[2,1-b][1,3]benzothia-zin-12-one.

Project description:In the title compound, C(15)H(10)N(2)OS, prepared by the reaction of 2-iodo-5-methyl-benzoyl chloride with 2-mercaptobenzimidazole, the four-membered fused-ring system is essentially planar [maximum deviation from the least-squares plane = 0.137 (6) Å]. The crystal packing is stabilized by weak inter-molecular π-π inter-actions [minimum ring centroid separation = 3.536 (4) Å] and weak C-H⋯π inter-actions.

| S-EPMC3239128 | 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