Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-[(Z)-1,1-Dioxo-2-(2,4,5-tri-fluoro-benz-yl)-3,4-di-hydro-2H-1,2-benzo-thia-zin-4-yl-idene]acetic acid.

ABSTRACT: In the title compound, C17H12F3NO4S, the heterocyclic thia-zine ring adopts a half-chair conformation and the dihedral angle between the benzene rings is 43.28?(9)°. The ?,?-unsaturated C=C group is inclined at an angle of 21.0?(3)° to the benzene ring of the benzo-thia-zine moiety. In the crystal, inversion dimers linked by pairs of carb-oxy-lic acid O-H?O hydrogen bonds generate R 2 (2)(8) loops. Each of the F atoms accepts a Ca-H?F (a = aromatic) hydrogen bond from an adjacent mol-ecule, resulting in (001) sheets.

SUBMITTER: Parveen S

PROVIDER: S-EPMC4051037 | biostudies-literature | 2014 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-[(Z)-1,1-Dioxo-2-(2,4,5-tri-fluoro-benz-yl)-3,4-di-hydro-2H-1,2-benzo-thia-zin-4-yl-idene]acetic acid.

Parveen Shagufta S Hussain Saghir S Zhu Shaojuan S Hao Xin X Zhu Changjin C

Acta crystallographica. Section E, Structure reports online 20140503 Pt 6

In the title compound, C17H12F3NO4S, the heterocyclic thia-zine ring adopts a half-chair conformation and the dihedral angle between the benzene rings is 43.28 (9)°. The α,β-unsaturated C=C group is inclined at an angle of 21.0 (3)° to the benzene ring of the benzo-thia-zine moiety. In the crystal, inversion dimers linked by pairs of carb-oxy-lic acid O-H⋯O hydrogen bonds generate R 2 (2)(8) loops. Each of the F atoms accepts a Ca-H⋯F (a = aromatic) hydrogen bond from an adjacent mol-ecule, resu ...[more]

PMID: 24940218

Similar Datasets

2-[(E)-1,1-Dioxo-2-(2,4,5-tri-fluoro-benz-yl)-3,4-di-hydro-2H-1,2-benzo-thia-zin-4-yl-idene]acetic acid.

Project description:In the asymmetric unit of the title compound, C17H12F3NO4S, there are two conformationally similar mol-ecules in which the heterocyclic thia-zine ring adopts a half-chair conformation, with the dihedral angle between the two benzene rings being 24.84?(8) and 37.42?(8)°. In the crystal, the mol-ecules form dimers through cyclic carb-oxy-lic acid O-H?O hydrogen-bonding associations [graph set R (2) 2(8)] and are extended into chains along [101] through weak C-H?Osulfin-yl hydrogen bonds [graph set R (2) 2(14)]..

| S-EPMC4120568 | biostudies-literature

2-[1,1-Dioxo-2-(2,4,5-trifluoro-benz-yl)-2H-1,2-benzothia-zin-4-yl]acetic acid.

Project description:In the title compound, C(17)H(12)F(3)NO(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and the N atoms displaced by -0.608?(3) and 0.105?(3)?Å, respectively, from the mean plane formed by the remaining ring atoms. The dihedral angle between the two benzene rings is 36.63?(8)° and the acetic acid group is inclined at right angles [89.78?(8) °] to the mean plane formed by the C atoms of the thia-zine ring. The crystal structure features O-H?O and C-H?O hydrogen bonds.

| S-EPMC3344496 | biostudies-literature

2-[7-Chloro-1,1-dioxo-2-(2,4,5-trifluoro-benz-yl)-3,4-dihydro-2H-1,2,4-benzothia-diazin-4-yl]acetic acid.

Project description:In the mol-ecule of the title compound, C(16)H(12)ClF(3)N(2)O(4)S, the thia-diazine ring adopts a half-chair conformation. The dihedral angle between the benzene ring of the benzothia-diazine ring system and trifluoro-phenyl group is 15.02?(7)°. In the crystal, centrosymmetrically related mol-ecules are linked into dimers via pairs of O-H?O hydrogen bonds, generating R(2) (2)(8) ring motifs. The dimers are further connected into a three-dimensional network by C-H?O hydrogen bonds.

| S-EPMC3344495 | biostudies-literature

[2-(2,5-Dichloro-benz-yl)-4-hy-droxy-1,1-dioxo-2H-1,2-benzothia-zin-3-yl](phen-yl)methanone.

Project description:In the title mol-ecule, C(22)H(15)Cl(2)NO(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.343?(5) and 0.402?(5)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol-ecular structure is consolidated by an intra-molecular O-H?O hydrogen bond, which generates an S(?) ring. In the crystal, the molecules are linked by C-H?O interactions into [010] chains.

| S-EPMC3344491 | biostudies-literature

(2-Bromo-phen-yl)(4-hy-droxy-1,1-dioxo-2H-1,2-benzothia-zin-3-yl)methanone.

Project description:In the title mol-ecule, C(15)H(10)BrNO(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.554?(7) and 0.198?(8)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol-ecular structure is consolidated by intra-molecular O-H?O inter-actions and the crystal packing features N-H?O and C-H?O hydrogen bonds.

| S-EPMC3344176 | biostudies-literature

(2-Chloro-phen-yl)(4-hy-droxy-1,1-dioxo-2H-1,2-benzothia-zin-3-yl)methanone.

Project description:In the title mol-ecule, 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 0.527?(7) and 0.216?(7)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol-ecular structure is consolidated by an intra-molecular O-H?O inter-action and the crystal packing is stabilized by N-H?O and C-H?O hydrogen bonds.

| S-EPMC3344465 | biostudies-literature

1-(4-Hydr-oxy-2-methyl-1,1-dioxo-2H-1,2-benzothia-zin-3-yl)ethanone.

Project description:In the title compound, C(11)H(11)NO(4)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. Mol-ecules are linked through weak inter-molecular C-H?O hydrogen bonds, resulting in chains lying along the b axis.

| S-EPMC2961329 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzo-thia-zin-4-yl)acetic acid monohydrate.

Project description:In the title compound, C(10)H(9)NO(3)S·H(2)O, the thio-morpholine ring exists in a conformation inter-mediate between twist-boat and half-chair. An inter-molecular O-H?O hydrogen bond links the acid and water mol-ecules together. In the crystal packing, inter-molecular O-H?O and C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network.

| S-EPMC2970497 | biostudies-literature

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetic acid.

Project description:In the title mol-ecule, C(13)H(13)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919?(3) and 0.300?(4)?Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32?(12)° with respect to each other. The acetate group is oriented at 80.75?(8)° with respect to the pyrazole ring. The crystal structure is stabilized by O-H?N and C-H?O hydrogen bonds, resulting in fused eight- and seven-membered rings with R(2) (2)(8) and R(2) (2)(7) graph-set motifs, respectively.

| S-EPMC3379518 | biostudies-literature

3-[(3-Benzoyl-4-hy-droxy-1,1-dioxo-2H-1?,2-benzothia-zin-2-yl)meth-yl]benzo-nitrile.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(23)H(17)N(2)O(4)S, with significant differences in their conformations, e.g. the benzene rings of the benzothia-zine and benzonitrile units are inclined at 28.19?(10) and 17.89?(7)° in the two mol-ecules, with the centroids of the rings separated by 3.975?(2) and 3.637?(2)?Å, respectively. Moreover, the N-C-C-C torsion angles involving the benzoyl group are 14.3?(5) and 8.2?(5)° in the two mol-ecules, showing different degrees of rotation of this group. In both mol-ecules, the heterocyclic thia-zine rings adopt half-chair conformations, with the S and N atoms displaced by 0.427?(6) and 0.365?(6)?Å, respectively, in one mol-ecule and by 0.356?(6) and 0.432?(6)?Å, respectively, in the other, on opposite sides of the mean planes formed by the remaining ring atoms. The crystal structure is stabilized by inter-molecular C-H?O hydrogen bonds and further consolidated by intra-molecular O-H?O hydrogen bonds.

| S-EPMC3254442 | 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