Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,4-Dihydro-1,4-benzothia-zepin-5(2H)-one.

ABSTRACT: In the mol-ecule of the title compound, C(9)H(9)NOS, the seven-membered ring has a twist conformation. In the crystal structure, inter-molecular N-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

SUBMITTER: Chen ZL

PROVIDER: S-EPMC2915184 | biostudies-literature | 2007 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,4-Dihydro-1,4-benzothia-zepin-5(2H)-one.

Chen Zhi-Long ZL Hong Feng F Zhao Sheng-Yin SY

Acta crystallographica. Section E, Structure reports online 20071206 Pt 1

In the mol-ecule of the title compound, C(9)H(9)NOS, the seven-membered ring has a twist conformation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers. ...[more]

PMID: 21200677

Similar Datasets

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetohydrazide.

Project description:In the title compound, C(10)H(11)N(3)O(2)S, the thia-zine ring exists in a conformation inter-mediate between twist-boat and half-chair. The dihedral angle between the mean plane of the thia-zine ring and the hydrazide group is 89.45 (13)°. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into (100) sheets and weak C-H⋯O inter-actions further consolidate the packing.

| S-EPMC3008126 | biostudies-literature

2-(3-Oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetamide.

Project description:In the title compound, C(10)H(10)N(2)O(2)S, the thia-zine ring approximates to an envelope form with the S atom in the flap position. The amide group attached to the acetate group is almost perpendicular to the mean plane of the thia-zine ring [dihedral angle = 88.83 (8)°]. In the crystal, inversion dimers linked by pairs of N-H⋯O hydrogen bonds occur. Further N-H⋯O and C-H⋯O hydrogen bonds link the dimers into a three-dimensional network.

| S-EPMC2983323 | 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

Methyl 2-(3-oxo-3,4-dihydro-2H-1,4-benzothia-zin-4-yl)acetate.

Project description:In the crystal structure of the title compound, C(11)H(11)NO(3)S, the mol-ecules are linked by inter-molecular C-H⋯O hydrogen-bond inter-actions. The heterocyclic thia-zine ring adopts a conformation inter-mediate between twist and boat.

| S-EPMC3051955 | biostudies-literature

(Z)-3-(3,4-Dimeth-oxy-benzyl-idene)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C18H17NO3S, the seven-membered thia-zepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 5.9 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯S hydrogen bond, which generates an S(7) ring motif. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis. These are connected into the three-dimensional architecture by C-H⋯π inter-actions.

| S-EPMC3629613 | biostudies-literature

3-[(Z)-Benzyl-idene]-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the title compound, C(16)H(13)NOS, the seven-membered ring adopts a distorted half-chair conformation. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, forming chains running along the b axis. The crystal packing is further stabilized by C-H⋯O inter-actions.

| S-EPMC3247452 | biostudies-literature

3-(2-Methyl-benzyl-idene)-2,3-dihydro-1,5-benzothia-zepin-4(5H)-one.

Project description:In the crystal structure of the title compound, C(17)H(15)NOS, the mol-ecules form centrosymmetric dimers through pairs of N-H⋯O hydrogen bonds. The seven-membered ring adopts a distorted half-chair conformation.

| S-EPMC3051627 | biostudies-literature

2-Benzoyl-2H-1,4-benzothia-zin-3(4H)-one.

Project description:In the title compound, C(15)H(11)NO(2)S, the dihedral angle between the aromatic rings is 80.35?(7)°. The heterocyclic six-membered ring is not planar: the puckering parameters of this ring are Q = 0.5308?(15)?Å, ? = 63.11?(18) and ? = 23.5?(2)°. The mol-ecules are linked into inversion dimers with R(2) (2)(8) ring motifs by pairs of N-H?O hydrogen bonds. The dimers are inter-linked into polymeric sheets extending parallel to the bc plane by C-H?O hydrogen bonds, generating R(2) (1)(7) ring motifs. ?-? inter-actions occur between the benzoyl phenyl rings with centroid-centroid separations of 3.9187?(15)?Å.

| S-EPMC3007413 | biostudies-literature

2,2,7-Trichloro-3,4-dihydro-naphthalen-1(2H)-one.

Project description:The title compound, C(10)H(7)Cl(3)O, obtained as a major byproduct from a classical Schmidt reaction. The cyclohexyl ring is distorted from a classical chair conformation, as observed for monocyclic analogues, presumably due to conjugation of the planar annulated benzo ring and the ketone group (r.m.s. deviation 0.024 Å). There are no significant intermolecular interactions.

| S-EPMC2969904 | biostudies-literature

rac-2-Iodo-3,4-dihydro-naphthalen-1(2H)-one.

Project description:In the title compound, C(10)H(9)IO, the asymmetric unit contains two mol-ecules, in which the iodo-bearing six-membered rings adopt envelope conformations [displacements of the flap atoms = 0.419 (3) and 0.431 (3) Å]. In both mol-ecules, the I atoms are disordered over two set of sites in 0.54 (4):0.46 (4) and 0.71 (3):0.29 (3) ratios. In the crystal, the packing features a weak C-H⋯π inter-action.

| S-EPMC2971913 | 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