Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Bromo-4-(2-cyclo-hexyl-idenehydrazin-1-yl-idene)-1-methyl-2,2-dioxo-3,4-dihydro-1H-2?(6),1-benzothia-zine.

ABSTRACT: The asymmetric unit of the title compound, C(15)H(18)BrN(3)O(2)S, contains two independent mol-ecules in both of which the (thia-zine)C=N-N double bond exhibits an E conformation. The cyclo-hexyl rings adopt chair conformations while the thia-zine rings are in sofa conformations. The mean planes of these rings are oriented at dihedral angles of 64.43?(13) and 28.6?(2)° in the two independent mol-ecules while the aromatic and thia-zine rings are twisted by dihedral angles of 8.73?(8) and 13.07?(2)°, respectively. In the crystal, C-H?O and C-H?Br inter-actions connect mol-ecules into chains propagating along the a axis.

SUBMITTER: Shafiq M

PROVIDER: S-EPMC3393904 | biostudies-other | 2012 Jul

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

6-Bromo-4-(2-cyclo-hexyl-idenehydrazin-1-yl-idene)-1-methyl-2,2-dioxo-3,4-dihydro-1H-2λ(6),1-benzothia-zine.

Shafiq Muhammad M Khan Islam Ullah IU Zia-Ur-Rehman Muhammad M Arshad Muhammad Nadeem MN Safder Muhammad M Haider Zeeshan Z

Acta crystallographica. Section E, Structure reports online 20120613 Pt 7

The asymmetric unit of the title compound, C(15)H(18)BrN(3)O(2)S, contains two independent mol-ecules in both of which the (thia-zine)C=N-N double bond exhibits an E conformation. The cyclo-hexyl rings adopt chair conformations while the thia-zine rings are in sofa conformations. The mean planes of these rings are oriented at dihedral angles of 64.43 (13) and 28.6 (2)° in the two independent mol-ecules while the aromatic and thia-zine rings are twisted by dihedral angles of 8.73 (8) and 13.07 (2 ...[more]

PMID: 22798769

Similar Datasets

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

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

Project description:In the title compound, C(16)H(13)BrFN(3)O(2)S, the dihedral angle between the aromatic rings is 2.55?(19)° and the C=N-N=C torsion angle is 178.9?(3)°. The conformation of the thia-zine ring is an envelope, with the S atom displaced by -0.811?(3)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.042?Å). In the crystal, C-H?O inter-actions link the mol-ecules and weak aromatic ?-? stacking between the fluoro-benzene and bromo-benzene rings [centroid-centroid separation = 3.720?(2)?Å and inter-planar angle = 2.6?(2)°] is also observed.

| S-EPMC3470210 | biostudies-literature

6-Bromo-1-methyl-4-[2-(4-nitro-benzyl-idene)hydrazin-1-yl-idene]-2,2-dioxo-3,4-dihydro-1H-2?(6),1-benzothia-zine.

Project description:In the title compound, C(16)H(13)BrN(4)O(4)S, the dihedral angle between the aromatic rings is 4.1?(2)° and the C=N-N=C torsion angle is 175.5?(3)°. The nitro group is almost coplanar with the benzene ring to which it is attached [dihedral angle = 2.9?(7)°]. The thia-zine ring has an S-envelope conformation with the S atom displaced by 0.819?(3)?Å from the mean plane of the other five atoms (r.m.s. deviation = 0.017?Å). In the crystal, C-H?O inter-actions link the mol-ecules and weak aromatic ?-? stacking [centroid-centroid separation = 3.874?(2)?Å] is also observed.

| S-EPMC3435732 | biostudies-other

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

(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

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

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

Project description:In the title compound, C(17)H(17)N(3)O(2)S, the phenyl ring is oriented at dihedral angles of 8.5 (2) and 1.17 (14)°, respectively, to the C=N-N plane and the fused aromatic ring. The thia-zine ring adopts an envelope conformation with the S atom at the flap. In the crystal, a weak C-H⋯O inter-action connects the mol-ecules, forming a helical chain along the a axis.

| S-EPMC3393913 | 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

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

(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

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