Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Shafiq M

PROVIDER: S-EPMC3011660 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Shafiq Muhammad M Khan Islam Ullah IU Arshad Muhammad Nadeem MN Mustafa Ghulam G

Acta crystallographica. Section E, Structure reports online 20101110 Pt 12

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. ...[more]

PMID: 21589415

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

Project description: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.

| S-EPMC3009034 | 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-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

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?? inter-actions are also present.

| S-EPMC2977846 | biostudies-other

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

2-{(E)-[(2Z)-(3-Chloro-1-methyl-2,2-di-oxo-3,4-dihydro-1H-2,1-benzo-thia-zin-4-yl-idene)hydrazinyl-idene]meth-yl}phenol.

Project description:In the title compound, C(16)H(14)ClN(3)O(3)S, the thia-zine ring adopts a sofa (half-chair) conformation, with an r.m.s. deviation from the mean plane of 0.23?Å. The S atom and S-bonded C atom exhibit the maximum deviations from the thia-zine mean plane [-0.3976?(12) and 0.3179?(14)?Å, respectively]. The conformations around the double bonds in the R(2)C=N-N=CHR unit are Z and E. An intra-molecular O-H?N hydrogen bond with the hy-droxy group as donor generates an S(6) ring motif. In the crystal, pairs of weak C-H?O inter-actions connect the mol-ecules, forming inversion dimers.

| S-EPMC3275000 | biostudies-literature

10-Ethynyl-2,3,6,6a,9,10-hexa-hydro-1H-6,9-methano-pyrrolo[2,1-i][2,1]benzo-thia-zol-10-ol 5,5-dioxide.

Project description:In the title compound, C(13)H(15)NO(3)S, the sole classical hydrogen-bond donor is involved in an intra-molecular O-H?N hydrogen bond. In the crystal structure, pairs of mol-ecules related by inversion centres are linked by pairs of weak inter-molecular C-H?O inter-actions; these centrosymmetric pairs are, in turn, linked further by weak inter-molecular C-H?O inter-actions, forming two-dimensional sheets oriented parallel to (101).

| S-EPMC2971063 | 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