Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

ABSTRACT: 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.

SUBMITTER: Yang Y

PROVIDER: S-EPMC3344495 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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.

Yang Yanchun Y Guo Yuhua Y Zhu Changjin C

Acta crystallographica. Section E, Structure reports online 20120413 Pt 5

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. ...[more]

PMID: 22590257

Similar Datasets

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-[(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.

Project description: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.

| S-EPMC4051037 | biostudies-literature

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-(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-(3,5-Dimethyl-1,1-dioxo-2H-1?(6),2,6-thia-diazin-4-yl)benzoic acid.

Project description:In the title mol-ecule, C(12)H(12)N(2)O(4)S, the S atom of the thia-diazine ring deviates by 0.5104?(4)?Å from the mean plane of the other five atoms [largest deviation = 0.0623?(15)?Å] giving a slightly distorted sofa conformation. The carb-oxy H atom was refined as disordered over two sets of sites with refined occupancies of 0.58?(2) and 0.48?(2). This corresponds to rotational disorder of the C=O and O-H groups about the attached C-C bond. In the crystal, O-H?O and N-H?O hydrogen bonds connect the mol-ecules into chains along [110].

| S-EPMC3470217 | biostudies-literature

Methyl 2-(2,3,5-trimethyl-1,1-dioxo-2H-1λ(6),2,6-thia-diazin-4-yl)benzoate.

Project description:There are two mol-ecules, A and B, in the asymmetric unit of the title compound, C14H16N2O4S, which is the first example reported in this family of compounds in which the Nsp(3) atom of the thia-diazine ring is methyl-ated. The thia-diazine rings adopt shallow envelope conformations, with the S atoms displaced by 0.319 (12) and 0.182 (12) Å from the mean planes of the other ring atoms in mol-ecules A and B, respectively. The dihedral angles between the thia-diazine mean planes (excluding S) and the attached benzene rings are 86.8 (3) and 86.7 (3)° for mol-ecules A and B, respectively.

| S-EPMC3588958 | biostudies-literature

Ethyl 2-(3,5-dimethyl-1,1-dioxo-2H-1λ(6),2,6-thia-diazin-4-yl)benzoate.

Project description:In the title compound, C(14)H(16)N(2)O(4)S, the thia-diazine ring is in a half-boat conformation. The aromatic ring deviates from the plane of this moiety at an angle of 74.6 (2)°. The structure displays inter-molecular N-H⋯O hydrogen bonding [N⋯O = 2.8157 (16) Å], creating ribbons along the [010] axis. There are also weak C-H⋯O inter-actions in the crystal but no π-π stacking.

| S-EPMC3393967 | 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

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