Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Rac-(3S,4Z)-3-Chloro-4-[2-(3-fluoro-benzyl-idene)hydrazinyl-idene]-1-methyl-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

ABSTRACT: In the title compound, C(16)H(13)ClFN(3)O(2)S, the dihedral angle between the benzene rings is 4.47?(3)°. The conformation of the thia-zine ring is a half-chair and the Cl atom is in an axial orientation. In the crystal, mol-ecules are linked by C-H?F inter-actions, generating C(12) chains propagating in [011]. Aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.753?(2) and 3.758?(2)?Å] also occur.

SUBMITTER: Shafiq M

PROVIDER: S-EPMC3379366 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

rac-(3S,4Z)-3-Chloro-4-[2-(3-fluoro-benzyl-idene)hydrazinyl-idene]-1-methyl-3,4-dihydro-1H-2λ(6),1-benzothia-zine-2,2-dione.

Shafiq Muhammad M Tahir M Nawaz MN Khan Islam Ullah IU Ahmad Saeed S

Acta crystallographica. Section E, Structure reports online 20120519 Pt 6

In the title compound, C(16)H(13)ClFN(3)O(2)S, the dihedral angle between the benzene rings is 4.47 (3)°. The conformation of the thia-zine ring is a half-chair and the Cl atom is in an axial orientation. In the crystal, mol-ecules are linked by C-H⋯F inter-actions, generating C(12) chains propagating in [011]. Aromatic π-π stacking inter-actions [centroid-centroid separations = 3.753 (2) and 3.758 (2) Å] also occur. ...[more]

PMID: 22719564

Similar Datasets

(3S,4Z)-3-Chloro-1-methyl-4-[(2E)-(3-methyl-benzyl-idene)hydrazinyl-idene]-3,4-dihydro-1H-2,1-benzothia-zine 2,2-dioxide.

Project description:In the title compound, C(17)H(16)ClN(3)O(2)S, the dihedral angle between the benzene rings is 7.75?(13)°. The thia-zine ring adopts an envelope conformation with the S atom as the flap at a distance of 0.813?(2)?Å from the plane through the other five atoms. In the crystal, C-H?O hydrogen bonds link the mol-ecules into chains propagating in [100].

| S-EPMC3275023 | biostudies-literature

3-Chloro-1-methyl-4-[2-(3-phenyl-allyl-idene)hydrazinyl-idene]-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(18)H(16)ClN(3)O(2)S, the dihedral angle between the aromatic rings is 4.81?(2)° and the alkyl chain takes on an extended conformation [N-C-C-C = 179.2?(4)°]. The conformation of the thia-zine ring is an envelope, with the S atom displaced by -0.805?(3)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.046?Å). The Cl atom is an axial conformation and is displaced by 1.761?(4)?Å from the thia-zine ring plane. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R(2) (2)(20) loops and further C-H?O hydrogen bonds link the dimers into (001) sheets. Weak aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.870?(3) and 3.883?(3)?Å] are also observed.

| S-EPMC3569230 | biostudies-literature

6-Bromo-1-methyl-4-[2-(1-phenyl-ethyl-idene)hydrazinyl-idene]-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(17)H(16)BrN(3)O(2)S, the dihedral angle between the aromatic rings is 1.24?(15)° and the C=N-N=C torsion angle is 167.7?(3)°. The conformation of the thia-zine ring is an envelope, with the S atom displaced by 0.805?(3)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.027?Å). In the crystal, C-H?O inter-actions link the mol-ecules into C(10) [010] chains. A weak C-H?? inter-action is also observed.

| S-EPMC3569229 | biostudies-literature

1-Ethyl-4-{2-[1-(4-methyl-phen-yl)ethyl-idene]hydrazinyl-idene}-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(19)H(21)N(3)O(2)S, the dihedral angle between the aromatic rings is 6.7?(2)° and the C=N-N=C torsion angle is 178.0?(2)°. The conformation of the thia-zine ring is an envelope, with the S atom displaced by 0.802?(2)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.022?Å). In the crystal, mol-ecules are linked by C-H?O inter-actions, generating C(5) chains propagating in [010]. A weak C-H?? inter-action is also observed.

| S-EPMC3569261 | biostudies-literature

(4Z)-1-Methyl-4-[(2E)-2-(4-methyl-benzyl-idene)hydrazin-1-yl-idene]-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(17)H(17)N(3)O(2)S, the dihedral angle between the aromatic rings is 6.3?(5)° and the C=N-N=C group is statistically planar [torsion angle = 179.8?(8)°]. The conformation of the thia-zine ring is an envelope, with the S atom displaced by 0.823?(9)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.012?Å). In the crystal, C-H?O inter-actions link the mol-ecules into C(5) chains propagating along [101]. The chains are consolidated by weak aromatic ?-? stacking between the benzene and toluene rings [centroid-to-centroid separation = 3.826?(5)?Å and inter-planar angle = 6.3?(4)°].

| S-EPMC3470338 | 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

3-Chloro-4-[2-(4-chloro-benzyl-idene)hydrazinyl-idene]-1-methyl-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C16H13Cl2N3O2S, the dihedral angle between the aromatic rings is 6.62?(2)° and the C=N-N=C torsion angle is 176.2?(4)°. The thia-zine ring shows an envelope conformation, with the S atom displaced by 0.633?(6)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.037?Å). The Cl atom is an an axial conformation and is displaced by 2.015?(6)?Å from the thia-zine ring plane. In the crystal, mol-ecules are linked by C-H?O inter-actions, generating a three-dimensional network. Very weak aromatic ?-? stacking inter-actions [centroid-centroid separations = 3.928?(2)?Å] are also observed.

| S-EPMC3588526 | biostudies-other

6-Bromo-4-hydrazinyl-idene-1-methyl-3H-2?,1-benzothia-zine-2,2-dione.

Project description:In the title mol-ecule, C(9)H(10)BrN(3)O(2)S, the thia-zine ring has an envelope conformation with the S atom at the flap. The geometry around the S atom is distorted tetra-hedral. In the crystal, inversion dimers linked by pairs of N-H?N hydrogen bonds occur, generating R(2) (2)(6) ring motifs. N-H?O hydrogen bonds and C-H?O inter-actions connect the dimers, forming a three-dimentional network structure.

| S-EPMC3213521 | biostudies-literature

4-[2-(Anthracen-9-yl-methyl-idene)hydrazinyl-idene]-3-chloro-1-methyl-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(24)H(18)ClN(3)O(2)S, the dihedral angle between the benzene ring and the anthracene ring system is 41.10?(8)°. The thia-zine ring has a half-chair conformation and the Cl atom is in an axial orientation. In the crystal, mol-ecules are linked by C-H?O inter-actions, generating C(8) chains along [100]. A C-H?N short contact occurs in the mol-ecule, generating an S(6) ring.

| S-EPMC3379367 | biostudies-other

1-Ethyl-4-[1-(1-phenyl-ethyl-idene)hydrazin-2-yl-idene]-3,4-dihydro-1H-2?(6),1-benzothia-zine-2,2-dione.

Project description:In the title compound, C(18)H(19)N(3)O(2)S, the thia-zine ring adopts an envelope conformation, with the S atom displaced by 0.732?(1)?Å from the other atoms of the ring. The phenyl ring is oriented at a dihedral angle of 79.33?(7)° with respect to the fused benzene ring. The conformations about the two double bonds in the R(2)C=N-N=C(CH(3))Ar grouping are Z and E, respectively. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R(2) (2)(8) and R(2) (2)(12) loops, as parts of infinite chains along the a-axis direction.

| S-EPMC3379482 | 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