Browse
Submit Data
Databases
API
Help

Dataset Information

25 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: In the title compound, C(14)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation. The mol-ecule exhibits an intra-molecular O-H?O hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thia-zine rings are inclined at a dihedral angle of 15.30?(12)°.

SUBMITTER: Arshad MN

PROVIDER: S-EPMC3379260 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Arshad Muhammad Nadeem MN Khan Islam Ullah IU Zia-Ur-Rehman Muhammad M Ahmed Waseem W Asiri Abdullah M AM

Acta crystallographica. Section E, Structure reports online 20120505 Pt 6

In the title compound, C(14)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation. The mol-ecule exhibits an intra-molecular O-H⋯O hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thia-zine rings are inclined at a dihedral angle of 15.30 (12)°. ...[more]

PMID: 22719458

Similar Datasets

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

Methyl 4-hy-droxy-1,1-dioxo-2-(2-phenyl-eth-yl)-2H-1?,2-benzothia-zine-3-carboxyl-ate.

Project description:In the title compound, C(18)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation and the dihedral angle between the aromatic rings is 79.41?(6)°. An intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, mol-ecules are linked by weak C-H?O inter-actions resulting in infinite sheets along the b and c axes.

| S-EPMC3239077 | biostudies-literature

Methyl 4-hy-droxy-2-meth-oxy-carbonyl-methyl-1,1-dioxo-1,2-dihydro-1λ,2-benzothia-zine-3-carboxyl-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)NO(7)S, which have almost identical geometries. The thia-zine ring adopts a sofa conformation in both mol-ecules and the mol-ecular conformations are stabilized by intramolecular O-H⋯O hydrogen bonds. Inter-molecular C-H⋯O hydrogen bonds stabilize the crystal packing.

| S-EPMC3200958 | biostudies-literature

Methyl 2-(but-3-en-yl)-4-hy-droxy-1,1-dioxo-2H-1?(6),2-benzothia-zine-3-carboxyl-ate.

Project description:In the title compound, C(14)H(15)NO(5)S, the thia-zine ring adopts a sofa conformation and an intra-molecular O-H?O hydrogen bond forms an S(6) ring. In the crystal, molecules are linked viaC-H?O inter-actions.

| S-EPMC3379481 | biostudies-other

N-Benzyl-4-hy-droxy-2-methyl-1,1-dioxo-2H-1?(6),2-benzothia-zine-3-carboxamide.

Project description:In the title mol-ecule, C(17)H(16)N(2)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.546?(4) and 0.281?(4)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bond. The two aromatic rings are inclined to one another by 42.32?(11)°. In the crystal, mol-ecules are linked by pairs of N-H?O hydrogen bonds, forming inversion dimers. The dimers are linked via a series of C-H?O inter-actions, leading to the formation of a three-dimensional network.

| S-EPMC3379476 | biostudies-literature

4-Hy-droxy-2-methyl-1,1-dioxo-2H-1?,2- benzothia-zine-3-carb-oxy-lic acid hemihydrate.

Project description:In the title compound, C(10)H(9)NO(5)S·0.5H(2)O, two geometrically different organic mol-ecules are present. The benzene rings and the carboxyl-ate groups are oriented at dihedral angles of 13.44?(4) and 21.15?(18)°. In both mol-ecules, an intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, both moleucles form inversion dimers linked by pairs of O-H?O hydrogen bonds to generate R(2) (2)(8) loops. The dimers are consolidated into chains extending along [100] by bridging O-H?O hydrogen bonds from the water mol-ecule. A weak C-H?O hydrogen bond also occurs.

| S-EPMC3295419 | biostudies-literature

Methyl 2-benzyl-4-hy-droxy-1,1-dioxo-1,2,3,4-tetra-hydro-1?,2-benzothia-zine-3-carboxyl-ate.

Project description:In the title compound, C(17)H(15)NO(5)S, the benzene ring of the fused-ring system is twisted by 11.67?(6)° with respect to the thia-zine ring. The atoms of the four-atom methyl ester group and the phenyl ring of the benzyl unit are inclined at 16.50?(7) and 44.52?(3)° with respect to the thia-zine ring. An intra-molecular O-H?O hydrogen bond gives rise to a six-membered S(6) ring motif. In the crystal, mol-ecules are extended through a C-H?O inter-action along the a axis. C-H?? inter-actions are also observed.

| S-EPMC3151898 | biostudies-other

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

Project description:The asymmetric unit of the title compound, C(10)H(9)NO(5)S, contains two independent mol-ecules. The heterocyclic thia-zine rings in both mol-ecules adopt half-chair conformations, with the S atoms in each mol-ecule displaced by 0.455?(3) and 0.539?(3)?Å and the N atoms displaced in the opposite direction by 0.214?(3) and 0.203?(3)?Å, from the planes defined by the remaining ring atoms. The crystal structure is stabilized by O-H?O, N-H?O and C-H?O hydrogen bonds involving both inter- and intra-molecular inter-actions.

| S-EPMC2959412 | biostudies-literature

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

Project description:In the title compound, C(13)H(15)NO(5)S, the thia-zine ring adopts a distorted half-chair conformation. The enolic H atom is involved in an intra-molecular O-H?O hydrogen bond, forming a six-membered ring. In the crystal, mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds, resulting in zigzag chains lying along the c axis.

| S-EPMC2972157 | 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 ?-? 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