Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 2-ethyl-4-hydr-oxy-2H-1,2-benzo-thia-zine-3-carboxyl-ate 1,1-dioxide.

ABSTRACT: In the title compound, C(12)H(13)NO(5)S, the thia-zine ring adopts a half chair conformation and an intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H?O inter-actions, leading to zigzag chains along the b axis.

SUBMITTER: Arshad MN

PROVIDER: S-EPMC2979064 | biostudies-literature | 2010 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 2-ethyl-4-hydr-oxy-2H-1,2-benzo-thia-zine-3-carboxyl-ate 1,1-dioxide.

Arshad Muhammad Nadeem MN Zia-Ur-Rehman Muhammad M Khan Islam Ullah IU

Acta crystallographica. Section E, Structure reports online 20100414 Pt 5

In the title compound, C(12)H(13)NO(5)S, the thia-zine ring adopts a half chair conformation and an intra-molecular O-H⋯O hydrogen bond generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions, leading to zigzag chains along the b axis. ...[more]

PMID: 21579125

Similar Datasets

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

Project description:In the mol-ecule of the title compound, C(13)H(13)NO(6)S, the thia-zine ring adopts a distorted sofa conformation. The enolic H atom is involved in intra-molecular O-H?O hydrogen bonding besides the weaker C-H?O=S and C-H?O=C inter-actions.

| S-EPMC2962253 | biostudies-literature

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

Project description:In the title compound, C(13)H(13)NO(5)S, the thia-zine ring adopts a distorted half-chair conformation. Intra-molecular O-H⋯O and C-H⋯O hydrogen bonds give rise to two six-membered hydrogen bonded rings. In the crystal, mol-ecules are linked through weak inter-molecular C-H⋯O hydrogen bonds, resulting in a zigzag chain lying along the c axis.

| S-EPMC2971956 | biostudies-literature

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

Project description:In the mol-ecule of the title compound, C(10)H(9)NO(6)S·H(2)O, the benzothia-zine ring adopts an envelope conformation. An intra-molecular N-H?O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation. In the crystal structure, inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds link the mol-ecules to form a three-dimensional network. There is a ?-? contact between the benzene rings [centroid-centroid distance = 3.972?(2)?Å].

| S-EPMC2959447 | 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

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

Methyl 2-methyl-4-(oxiran-2-ylmeth-oxy)-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

Project description:In the title compound, C(14)H(15)NO(6)S, the thia-zine ring adopts a distorted half-chair conformation. The structure displays several cooperative weak inter-molecular C-H?O hydrogen-bonding inter-actions, giving rise to a two-dimensional sheet packing motif. The CH(2) group in the meth-oxy linker to the oxirane ring, and the CH group in that ring, exhibit twofold positional disorder. The three-membered oxirane ring is twisted approximately perpendicular with respect to thia-zine ring (dihedral angle = 60/86° for the major/minor disorder components). 1,2-Benzothia-zines of this kind have a wide range of biological activities and are mainly used as medicines in the treatment of inflammation and rheumatoid arthritis.

| S-EPMC2979684 | biostudies-literature

3-Benzoyl-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine 1,1-dioxide.

Project description:In the title mol-ecule, C(16)H(13)NO(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.410 (3) and 0.299 (3) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The crystal structure is stabilized by inter-molecular hydrogen bonds of the types O-H⋯O and C-H⋯O; the former result in dimers lying about inversion centers and the latter form chains of mol-ecules running along the c axis. In addition, intra-molecular O-H⋯O links are present.

| S-EPMC2983979 | biostudies-literature

N-Butyl-4-hydr-oxy-2-methyl-2H-1,2-benzothia-zine-3-carboxamide 1,1-dioxide.

Project description:The title compound, C(14)H(18)N(2)O(4)S, contains hydrogen-bonded dimeric pairs of mol-ecules arranged around inversion centers, forming 14-membered rings with an R(2) (2)(14) motif. The structure is stabilized by extensive intra-molecular inter-actions. The thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by -0.485?(3) and 0.296?(3)?Å, respectively, from the plane formed by the remaining atoms of the ring.

| S-EPMC2961640 | 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