Browse
Submit Data
Databases
API
Help

Dataset Information

20 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

10-Acetyl-10H-phenothia-zine 5-oxide.

ABSTRACT: In the title compound, C(14)H(11)NO(2)S, the sulfoxide O atom is disordered over two sites with occupancies of 0.886?(4) and 0.114?(4), reflecting a partial inversion of the lone pair at the tetra-hedral S-atom site. In the crystal, a supra-molecular arrangement arises from weak inter-molecular C-H?O hydrogen bonds. ?-? contacts between the aromatic rings of symmetry-related mol-ecules [centroid-centroid distances = 3.7547?(15) and 3.9577?(15)?Å] in parallel accumulation further stabilize the crystal structure.

SUBMITTER: Wang Q

PROVIDER: S-EPMC2977198 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

10-Acetyl-10H-phenothia-zine 5-oxide.

Wang Qiang Q Yang Lei L Xu Zhouqing Z Sun Yanchun Y

Acta crystallographica. Section E, Structure reports online 20090725 Pt 8

In the title compound, C(14)H(11)NO(2)S, the sulfoxide O atom is disordered over two sites with occupancies of 0.886 (4) and 0.114 (4), reflecting a partial inversion of the lone pair at the tetra-hedral S-atom site. In the crystal, a supra-molecular arrangement arises from weak inter-molecular C-H⋯O hydrogen bonds. π-π contacts between the aromatic rings of symmetry-related mol-ecules [centroid-centroid distances = 3.7547 (15) and 3.9577 (15) Å] in parallel accumulation further stabilize the cr ...[more]

PMID: 21583654

Similar Datasets

10-Benzyl-10H-phenothia-zine 9-oxide.

Project description:In the title compound, C(19)H(15)NOS, the butterfly angle between the mean planes defined by the S, N and phenyl C atoms of the two wings of the phenothiazine unit is 23.4?(1)°. In the crystal, a supra-molecular two-dimensional arrangement arises from weak inter-molecular C-H?O inter-actions.

| S-EPMC2977256 | biostudies-literature

10H-Phenothia-zine 5-oxide.

Project description:In the title compound, C(12)H(9)NOS, the sulfoxide O atom is disordered over two sites with occupancies of 0.907?(4) and 0.093?(4). The dihedral angle betweeen the two aromatic rings is 18.40?(14)°. Different types of supramolecular interactions including inter-molecular N-H?O hydrogen bonds and ?-? contacts [centroid-centroid distances = 3.9096?(16) and 4.1423?(16)?Å] between the aromatic rings of symmetry-related mol-ecules are observed in the crystal structure.

| S-EPMC3011726 | biostudies-literature

10-Hexyl-10H-phenothia-zine-3-carbaldehyde.

Project description:The asymmetric unit of the title compound, C(19)H(21)NOS, contains two mol-ecules, which form dimers via pairs of weak C-H?O hydrogen bonds.

| S-EPMC2960062 | biostudies-literature

10-Ethyl-10H-phenothia-zine-3-carbaldehyde.

Project description:In the title mol-ecule, C(15)H(13)NOS, the two benzene rings of the tricyclic fused-ring system are inclined at 21.1 (1)°. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into chains along [001]. The crystal packing also exhibits π-π inter-actions with a distance of 3.801 (5) Å between the centroids of the benzene rings of neighbouring mol-ecules.

| S-EPMC3238990 | biostudies-literature

10-(Prop-2-yn-yl)-10H-phenothia-zine.

Project description:In the mol-ecule of the title compound, C(15)H(11)NS, the butterfly angle between the two planes defined by the two wings of the phenothia-zine unit is 33.5?(8)°. The dihedral angles between the two benzene rings and the propynyl group are 85?(4) and 63?(4)°.

| S-EPMC3009285 | biostudies-literature

10-(Prop-1-yn-1-yl)-10H-phenothia-zine.

Project description:In the title compound, C(15)H(11)NS, the asymmetric unit comprises one half-mol-ecule; a mirror plane passes through the S atom, the ynamine fragment, the methyl C atom and one methyl H atom. The phenothia-zine moiety has a butterfly conformation and the central six-membered ring has a boat conformation. The dihedral angle between the benzene rings is 149.40?(4)°. The crystal structure is stabilized by van der Waals inter-actions.

| S-EPMC3435820 | biostudies-literature

10-(6-Hy-droxy-hexa-2,4-diyn-1-yl)-10H-phenothia-zine 5-oxide.

Project description:The title compound, C(18)H(13)NO(2)S, has two independent mol-ecules (A and B) with similar conformations in the asymmetric unit. Both phenothia-zine moieties have a butterfly structure [dihedral angles between benzene rings = 155.17 (7) and 161.71 (7)°, respectively], and the central six-membered rings have a boat form. In the crystal, the A and B mol-ecules stack alternately along the b axis. The A and B mol-ecules are linked by O-H⋯O=S hydrogen bonds, forming zigzag chains along [10-1].

| S-EPMC3394009 | biostudies-literature

10-Ethyl-3-(5-methyl-1,3,4-oxadiazol-2-yl)-10H-phenothia-zine.

Project description:In the title compound, C(17)H(15)N(3)OS, the phenothia-zine ring system is slightly bent, with a dihedral angle of 13.68?(7)° between the benzene rings. The dihedral angle between the oxadiazole ring and the adjacent benzene ring is 7.72?(7)°. In the crystal, a ?-? inter-action with a centroid-centroid distance of 3.752?(2)?Å is observed between the benzene rings of neighbouring mol-ecules.

| S-EPMC3295441 | biostudies-literature

The cocrystal 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine-10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine (0.54/0.46).

Project description:The title compound, 0.535C(28)H(21)NS.0.465C(28)H(21)NS, was synthesized by palladium-catalysed amination. The structure is composed of two isomeric mol-ecules, viz. 10-(2-methyl-4-phenyl-1H-inden-6-yl)-10H-phenothia-zine, and 10-(2-methyl-7-phenyl-1H-inden-5-yl)-10H-phenothia-zine, in the refined ratio 0.535?(12):0.465?(12). The isomers differ by the localization of the double bond in the cyclo-penta-diene ring. There are two sites in the structure that are occupied by the isomers. The respective isomers are occupationally disordered in each site, the refined proportions being 0.640?(6):0.360?(6) and 0.43?(1):0.57?(1). Moreover, each isomeric mol-ecule is chiral; due to the crystallographic centres of symmetry, the mol-ecules are also present in enanti-omeric pairs. The crystal structure is stabilized by weak ?-? [C?C = 3.389?(2)?Å] inter-actions.

| S-EPMC2959856 | biostudies-other

1-(10H-phenothia-zin-10-yl)ethanone.

Project description:In the title compound, C14H11NOS, the phenothia-zine unit has a butterfly conformation and the central six-membered ring has a boat form. The fold angle between the benzene rings is 46.39 (7)°, which is larger than found in similar compounds, probably as a result of steric repulsion between the phenothia-zine fragment and the acetyl group.

| S-EPMC3588965 | 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