Browse
Submit Data
Databases
API
Help

Dataset Information

32 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,4-Dimethyl-2-(2-oxo-2-phenyl-eth-yl)-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zine-5,5-dione.

ABSTRACT: In the title mol-ecule, C(19)H(17)N(3)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.530?(5) and 0.229?(6)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 3.8?(3)° with respect to the benzene ring, which lies almost perendicular to the pyrazole ring, with a dihedral between the two planes of 89.22?(11)°. Weak inter-molecular C-H?O hydrogen-bonding inter-actions are present.

SUBMITTER: Aslam S

PROVIDER: S-EPMC3275247 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,4-Dimethyl-2-(2-oxo-2-phenyl-eth-yl)-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zine-5,5-dione.

Aslam Sana S Siddiqui Hamid Latif HL Ahmad Matloob M Bukhari Iftikhar Hussain IH Parvez Masood M

Acta crystallographica. Section E, Structure reports online 20120121 Pt 2

In the title mol-ecule, C(19)H(17)N(3)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.530 (5) and 0.229 (6) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 3.8 (3)° with respect to the benzene ring, which lies almost perendicular to the pyrazole ring, with a dihedral between the two planes of 89.22 (11)°. Weak inter-molecular C-H⋯O hydrogen-bonding inter-a ...[more]

PMID: 22347103

Similar Datasets

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

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo[4,3-c][1,2]benzothia-zin-2-yl)-N'-(2-thienylmethyl-idene)acetohydrazide.

Project description:In the title mol-ecule, C(18)H(17)N(5)O(3)S(2), the heterocyclic thia-zine ring adopts a twist boat conformation, with the S and N atoms displaced by 0.480?(7) and 0.205?(8)?Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The pyrazole and benzene rings are tilted at an angle of 10.9?(2)° with respect to one another. The crystal structure is stabilized by inter-molecular N-H?O and C-H?N hydrogen bonds, resulting in dimers forming nine-membered rings of graph-set motif R(2) (2)(9). In addition, inter-molecular C-H?O inter-actions result in chains of mol-ecules along the c axis, further consolidating the crystal packing.

| S-EPMC2979531 | biostudies-literature

N'-(2-Chloro-benzyl-idene)-2-(3,4-dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetohydrazide.

Project description:The asymmetric unit of the title compound, C(20)H(18)ClN(5)O(3)S, contains two independent mol-ecules with significantly different conformations of the heterocyclic thia-zine rings. In both mol-ecules, the thia-zine rings adopt half-chair conformations, with the S atoms displaced by 0.382?(3) and 0.533?(3)?Å and N atoms -0.351 and -0.275?Å, respectively, from the planes formed by the remaining ring atoms. The crystal structure is stabilized by weak inter-molecular N-H?O and C-H?O inter-actions.

| S-EPMC3050389 | biostudies-literature

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N-(2-fluoro-benz-yl)acetamide.

Project description:In the title mol-ecule, C(20)H(19)FN(4)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S atom displaced by 0.668 (4) Å from the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined with respect to each other at a dihedral angle of 17.4 (3)°. The acetamide chain (O/N/C/C/C) linking the pyrazole and 2-fluoro-benzyl rings is essentially planar (r.m.s. deviation = 0.030 Å) and forms dihedral angles with the mean planes of these rings of 78.8 (2) and 78.89 (14)°, respectively. The crystal structure is stabilized by N-H⋯O and C-H⋯O hydrogen-bonding inter-actions, resulting in a six-membered ring with an R(2) (1)(6) motif, while C-H⋯O and C-H⋯F hydrogen-bonding inter-actions result in chains of mol-ecules lying along the c axis in a zigzag fashion.

| S-EPMC3414926 | biostudies-literature

Isoprop-yl (3,4-dimethyl-5,5-dioxo-4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)acetate.

Project description:In the title mol-ecule, C(16)H(19)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.547?(2) and -0.254?(3)?Å, respectively, from the plane formed by the remaining atoms. In the crystal, weak C-H?N and C-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2983407 | biostudies-literature

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-1-(4-meth-oxy-phen-yl)ethanone.

Project description:In the title mol-ecule, C(20)H(19)N(3)O(4)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.492?(6) and 0.199?(6)?Å, respectively, on opposite sides from the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 9.4?(2)° with respect to the benzene ring, which lies almost perpendicular to the pyrazole ring, with a dihedral between the two planes of 78.07?(9)°. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds.

| S-EPMC3275213 | biostudies-literature

4-Methyl-3-phenyl-2,4-dihydro-pyrazolo-[4,3-c][1,2]benzothia-zine 5,5-dioxide.

Project description:In the title mol-ecule, C(16)H(13)N(3)O(2)S, the heterocyclic thia-zine ring adopts a twist chair conformation with the S atom and an adjacent C atom displaced by 0.946 (5) and 0.405 (6) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene rings make dihedral angles of 16.61 (10) and 15.32 (10)° with the mean plane of the pyrazole ring. The mol-ecular structure is consolidated by intra-molecular C-H⋯N inter-actions and the crystal packing is stabilized by N-H⋯O and C-H⋯N hydrogen bonds. The crystal studied was an inversion twin with the refined ratio of the twin components being 0.53 (11):0.47 (11).

| S-EPMC3435645 | biostudies-literature

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N'-(3-meth-oxy-benzyl-idene)aceto-hydrazide dimethyl-formamide hemisolvate.

Project description:In the title compound, C(21)H(21)N(5)O(4)S·0.5C(3)H(7)NO, the heterocyclic thia-zine ring adopts a half-chair conformation, with the S and N atoms displaced by -0.451?(5) and 0.233?(5)?Å, respectively, from the plane formed by the remaining ring atoms. The asymmetric unit contains a disordered half-mol-ecule of solvent lying close to inversion centers. The crystal structure is stabilized by weak inter-molecular N-H?O and C-H?O inter-actions.

| S-EPMC3050140 | biostudies-literature

(2Z,3Z)-3,4-Dihydro-2H-1,4-benzothia-zine-2,3-dione dioxime dihydrate.

Project description:In the mol-ecule of the title compound, C(8)H(11)N(3)O(4)S, the thia-zine ring adopts an envelope conformation. In the crystal structure, inter-molecular N-H⋯O, O-H⋯O and O-H⋯N hydrogen bonds link the mol-ecules.

| S-EPMC2962121 | biostudies-literature

2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo-[4,3-c][1,2]benzothia-zin-2-yl)-N-(3-meth-oxy-benz-yl)acetamide.

Project description:The asymmetric unit of the title compound, C(21)H(22)N(4)O(4)S, contains two mol-ecules (A and B), in which the thia-zine rings adopt an S-envelope conformation with the S atoms displaced by 0.621?(2) and 0.697?(2)?Å from the mean planes formed by the remaining ring atoms. The dihedral angles between the N-methyl-acetamide groups and the meth-oxy-benzene rings are 8.67?(10) and 54.49?(6)° in the two mol-ecules and the equivalent torsion angles in the N-methyl-acetamide chains connecting the ring systems also differ. In the crystal, N-H?O hydrogen bonds connect the components into C(4) [100] chains of alternating A and B mol-ecules. The packing is consolidated by weak C-H?O inter-actions, which generate a three-dimensional network.

| S-EPMC3515172 | biostudies-other

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