Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5-Amino-7-(4-bromo-phen-yl)-3,7-di-hydro-2H-thieno[3,2-b]pyran-6-carbo-nitrile 1,1-dioxide.

ABSTRACT: In the title compound, C(14)H(11)BrN(2)O(3)S, the 2,3-dihydro-thio-phene ring is almost planar [maximum deviation = 0.006?(1)?Å]. The pyran ring is in an envelope conformation [puckering parameters Q = 0.115?(2)?Å, ? = 77.5?(10), ? = 172.9?(10)°]. The pyran and phenyl rings are approximately perpendicular, making a dihedral angle of -76.4?(2)°. The crystal packing is stabilized by inter-molecular N-H?O hydrogen bonds, with the sulfone O atoms acting as acceptors.

SUBMITTER: Yu CX

PROVIDER: S-EPMC2979727 | biostudies-literature | 2010 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5-Amino-7-(4-bromo-phen-yl)-3,7-di-hydro-2H-thieno[3,2-b]pyran-6-carbo-nitrile 1,1-dioxide.

Yu Chen-Xia CX Feng Xiao-Dong XD Jiang Bei B Wang Cui-Hua CH Yao Chang-Sheng CS

Acta crystallographica. Section E, Structure reports online 20100109 Pt 2

In the title compound, C(14)H(11)BrN(2)O(3)S, the 2,3-dihydro-thio-phene ring is almost planar [maximum deviation = 0.006 (1) Å]. The pyran ring is in an envelope conformation [puckering parameters Q = 0.115 (2) Å, θ = 77.5 (10), ϕ = 172.9 (10)°]. The pyran and phenyl rings are approximately perpendicular, making a dihedral angle of -76.4 (2)°. The crystal packing is stabilized by inter-molecular N-H⋯O hydrogen bonds, with the sulfone O atoms acting as acceptors. ...[more]

PMID: 21579705

Similar Datasets

5-Amino-7-(3-chloro-phen-yl)-3,7-di-hydro-2H-thieno[3,2-b]pyran-6-carbo-nitrile 1,1-dioxide.

Project description:The title compound, C(14)H(11)ClN(2)O(3)S, with fused thiophene and pyran rings, was synthesized via the condensation of dihydro-thio-phen-3(2H)-one 1,1-dioxide and 2-(3-chloro-benz-yl-idene)malononitrile catalysed by triethyl-amine in ethanol. The thio-phene ring adopts an envelope conformation and the pyran ring is planar (r.m.s. deviation = 0.0067?Å). The dihedral angle between the pyran and phenyl rings is 80.8?(1)°. The crystal packing is stabilized by inter-molecular N-H?N and N-H?O hydrogen bonds in which the cyano N and sulphone O atoms, respectively, acting as acceptors.

| S-EPMC2979823 | biostudies-other

(11aS)-1,5,11,11a-Tetra-hydro-1-benzo-thieno[3,2-f]indolizin-3(2H)-one.

Project description:The absolute configuration of the title compound, C14H13NOS, was assigned from the synthesis and confirmed by the structure determination. There are two independent mol-ecules in the asymmetric unit. The central six-membered ring of the indolizine moiety adopts an envelope conformation, with the greatest deviations from the mean planes being 0.569?(3) and 0.561?(3)?Å for the indolizine bridgehead C atoms of the two mol-ecules. The benzothieno ring attached to the indolizine ring system is planar to within 0.015?(3)?Å in both mol-ecules. In the crystal, weak C-H?O and C-H?? inter-actions lead to the formation of a three-dimensional framework structure.

| S-EPMC3885070 | biostudies-literature

5'-Amino-2-oxo-2',3'-dihydro-spiro-[indoline-3,7'-thieno[3,2-b]pyran]-6'-carbonitrile 1',1'-dioxide.

Project description:In the title compound, C(15)H(11)N(3)O(4)S, the dihedral angle between the mean planes of the dihydro-indol-2-one (r.m.s. deviation = 0.015?Å) and dihydro-thieno[3,2-b]pyran (r.m.s. deviation = 0.011?Å) ring systems is 89.53?(3)°. The crytal packing is consolidated by inter-molecular N-H?O and N-H?N hydrogen bonds, which link the mol-ecules into a two-dimensional network into sheets lying parallel to (100).

| S-EPMC3007879 | biostudies-other

(5S,6R)-6-Bromo-6-methyl-5-phenyl-3,4,5,6-tetra-hydro-2H-cyclo-penta-[b]pyran-7-one.

Project description:The title compound, C(15)H(15)BrO(2), was synthesized by a Brønsted acid-catalysed domino electrocyclization-halogenation reaction. The five-membered ring is essentially planar (r.m.s. deviation 0.006 Å) and forms a dihedral angle of 72.7 (3)° with the attached phenyl ring. The six-membered heterocycle adopts a half-chair conformation. The crystal packing is stabilized by a C-H⋯O contact.

| S-EPMC3201490 | biostudies-literature

3-Bromo-propyl 2-(2-chloro-phen-yl)-2-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-yl)acetate.

Project description:In the crystal structure of the title compound, C(18)H(19)BrClNO(2)S, weak C-H?O inter-actions help to establish the packing.

| S-EPMC3050151 | biostudies-literature

9-(3-Methoxy-phen-yl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexa-hydro-thieno[3,2-b]quinolin-8(4H)-one 1,1-dioxide.

Project description:The title compound, C(26)H(27)NO(4)S, with a thiophene ring fused to a quinoline ring, was synthesized via the condensation of dihydro-thio-phen-3(2H)-one 1,1-dioxide, 5,5-dimethyl-3-(phenyl-amino)cyclo-hex-2-enone and 3-methoxy-benzaldehyde in refluxing ethanol. In the crystal structure, the thiophene dioxide ring and the pyridine ring adopt envelope conformations. The connection of the pyridine ring to the phenyl and benzene rings can be described by the C-C-C-C and C-N-C-C torsion angles of 45.5?(2) and 88.7?(2)°, respectively. The cyclo-hex-2-enone ring is in a half-chair conformation. The crystal packing is stabilized by non-classical inter-molecular C-H?O hydrogen bonds with the carbonyl O and sulfone O atoms acting as acceptors.

| S-EPMC2983674 | biostudies-literature

8-Bromo-3-(4-ethyl-phen-yl)-1-phenyl-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.

Project description:In the title compound, C25H21BrN2O2, the fused isoxazolidine ring adopts an envelope conformation with the N atom at the flap and the mean plane of the ring makes dihedral angles of 54.37 (12) and 87.32 (13)°, respectively, with the adjacent phenyl and benzene rings. The tetra-hydro-pyran ring has a half-chair conformation. In the crystal, mol-ecules are linked into a double-column structure along the b-axis direction through weak C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3790401 | biostudies-literature

Crystal structure of 4'-bromo-2,3,5,6-tetra-fluoro-biphenyl-4-carbo-nitrile.

Project description:The title compound, C13H4BrF4N, synthesized from 1,4'-bromo-iodo-benzene and 4-bromo-2,3,5,6-tetra-fluoro-benzo-nitrile in a coupling reaction was found to crystallize in the ortho-rhom-bic space group P212121. The two phenyl rings are rotated with respect to each other by 40.6 (6)°. The mol-ecules inter-act via aryl-perfluoroaryl stacking [3.796 (2) and 3.773 (2) Å], resulting in inter-molecular chains along the a-axis direction. C-H⋯F contacts of about 2.45 Å connect these chains. In contrast to the structure of the parent compound 4'-bromo-biphenyl-4-carbo-nitrile, CN⋯Br contacts that could have given rise to a linear arrangement of the biphenyl mol-ecules desirable for non-linear optical (NLO) materials are not observed in the packing. Instead, several Br⋯F [3.2405 (17) and 3.2777 (18) Å] and F⋯F [2.894 (2) Å] contacts of side-on type II form an inter-molecular network of zigzag chains. The crystal studied was refined as an inversion twin.

| S-EPMC4420037 | biostudies-literature

3,5-Dimethyl-2,6-diphenyl-3,4,5,6-tetra-hydro-2H-pyran-4-one.

Project description:The mol-ecular structure of the title compound, C(19)H(20)O(2), reveals a slightly distorted chair conformation for the tetra-hydro-pyran ring with the two methyl and two phenyl substituents in equatorial positions.

| S-EPMC2968444 | biostudies-literature

Crystal structure of 2-benzyl-amino-4-(4-bromo-phen-yl)-6,7-di-hydro-5H-cyclo-penta-[b]pyridine-3-carbo-nitrile.

Project description:In the title compound C22H18BrN3, the cyclo-pentane ring adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angles between the central pyridine ring and the pendant benzyl and and bromo-benzene rings are 82.65 (1) and 47.23 (1)°, respectively. In the crystal, inversion dimers linked by pairs of N-H⋯Nn (n = nitrile) hydrogen bonds generate R 2 (2)(12) loops. These dimers are linked by weak π-π inter-actions [centroid-centroid distance = 3.7713 (14) Å] into a layered structure.

| S-EPMC4350685 | 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