Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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?? inter-actions.

SUBMITTER: Kanchanadevi J

PROVIDER: S-EPMC3790401 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Kanchanadevi J J Anbalagan G G Srinivasan J J Bakthadoss M M Gunasekaran B B Manivannan V V

Acta crystallographica. Section E, Structure reports online 20130912 Pt 10

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. ...[more]

PMID: 24098220

Similar Datasets

8-Bromo-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.

Project description:In the title compound, C(17)H(11)BrN(2)O(2), the five-membered isoxazole ring has an envelope conformation with the C atom bearing the phenyl ring as the flap. The pyran ring has a half-chair conformation. In the chromeno ring system, the dihedral angle between the mean plane of the pyran ring and the benzene ring is 4.68 (2)°. The dihedral angle between the mean planes of the chromeno ring system and the isoxazole ring is 13.79 (15)°. The latter forms a dihedral angle of 34.10 (17)° with the phenyl ring. In the crystal, mol-ecules are linked by C-H⋯N hydrogen bonds, forming an undulating two-dimensional network parallel to the ab plane.

| S-EPMC3569831 | biostudies-literature

1-Methyl-3-(naphthalen-1-yl)-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c]isoxazole-3a-carbonitrile.

Project description:In the title compound, C(22)H(18)N(2)O(2), the pyran ring of the chromene unit is fused with an isoxazole ring, which adopts an N-envelope conformation with the N atom lying 1.3291 (14) Å from the mean plane of the remaining ring atoms [maximum deviation = 0.341 (2) Å]. The dihedral angle between the isoxazole and chromene units is 43.74 (8)° and that between the iosxazole ring and the naphthalene ring system is 58.82 (8)°. In the crystal, the molecules are linked by weak C-H⋯π inter-actions.

| S-EPMC3099989 | biostudies-literature

3-(3-Chloro-phen-yl)-1-methyl-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c]isoxazole-3a-carbonitrile.

Project description:In the title compound, C(18)H(15)ClN(2)O(2), the five-membered isoxazole ring adopts an envelope conformation [the deviation of the N atom is 0.3154 (15) Å] and the six-membered pyran ring adopts a half-chair conformation. The mean plane through all atoms of the isoxazole ring forms dihedral angles of 47.98 (8)° with the mean plane of the chromene ring system and 75.10 (9)° with the chloro-benzene ring.

| S-EPMC3099863 | biostudies-literature

rac-3-(4-Chloro-phen-yl)-3a,4-di-hydro-3H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.

Project description:The title compound, C17H11ClN2O2, which contains two stereogenic C atoms, crystallizes in a centrosymmetric space group as a racemate. The pyran ring and the isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 4.17?(5)°. The mol-ecular conformation features a weak C-H?O contact. In the crystal, C-H?O hydrogen bonds link the mol-ecules, forming chains along the a-axis direction.

| S-EPMC3648249 | biostudies-literature

1-Methyl-3-p-tolyl-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c]isoxazole-3a-carbonitrile.

Project description:In the title compound, C(19)H(18)N(2)O(2), the dihedral angle between the mean planes of the fused chromeno and isoxazole units is 43.71?(7)°. The isoxazole and pyran rings exhibit envelope and half chair conformations, respectively. The crystal packing is stabilized by inter-molecular C-H?? inter-actions.

| S-EPMC3152008 | biostudies-other

Methyl 3-(4-isopropyl-phen-yl)-1-phenyl-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

Project description:In the title compound, C(27)H(27)NO(4), the five-membered isoxazole ring adopts an envelope conformation and the six-membered pyran ring adopts a half-chair conformation. The dihedral angle between the mean planes of the isoxazole ring and the chromene ring system is 54.95?(4)°.

| S-EPMC3213445 | biostudies-literature

rac-6-Eth-oxy-3,3a,4,9b-tetra-hydro-1,3-diphenyl-1H-chromeno[4,3-c]isoxazole-3a-carbonitrile.

Project description:The title compound, C(25)H(22)N(2)O(3), with three stereogenic centres, crystallizes in a centrosymmetric space group as a racemate. The pyran ring adopts a sofa conformation and the five-membered isoxazole ring exhibits an envelope conformation. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 10.54?(9)°. In the crystal, no significant intermolecular interactions are observed.

| S-EPMC3379258 | biostudies-other

rac-Methyl 3-(2-meth-oxy-phen-yl)-1-phenyl-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

Project description:The title compound, C(25)H(23)NO(5), comprising two stereogenic carbon atoms of the same configuration, crystallizes in a centrosymmetric space group as a racemate. The six-membered pyran ring and the five-membered isoxazole ring adopt sofa and twisted conformations, respectively. The dihedral angle between the benzene ring and the mean plane through the near coplanar atoms of the pyran ring is 10.73 (7)°. The crystal structure features C-H⋯O hydrogen bonds.

| S-EPMC3393263 | biostudies-literature

3-(2-Methyl-phen-yl)-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-carbo-nitrile.

Project description:In the title compound, C(18)H(14)N(2)O(2), the pyran ring of the chromeno ring system has a half-chair conformation, and the dihedral angle between its mean plane and the benzene ring is 5.3 (2)°. The isoxazole ring forms a dihedral angle of 74.6 (2)° with the attached benzene ring and is inclined to the mean plane of the chromeno ring system by 15.06 (19)°. In the crystal, there are no significant inter-molecular inter-actions.

| S-EPMC3569243 | biostudies-literature

Crystal structures of methyl 3-(4-iso-propyl-phen-yl)-1-methyl-1,2,3,3a,4,9b-hexa-hydro-thio-chromeno[4,3-b]pyrrole-3a-carboxyl-ate, methyl 1-methyl-3-(o-tol-yl)-1,2,3,3a,4,9b-hexa-hydro-thio-chromeno[4,3-b]pyrrole-3a-carboxyl-ate and methyl 1-methyl-3-(o-tol-yl)-3,3a,4,9b-tetra-hydro-1H-thio-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

Project description:In the title compounds, C23H27NO2S, (I), and C21H23NO2S, (II), the pyrrole rings have envelope conformations with the C atom substituted by the benzene ring as the flap. In the third title compound, C20H21NO3S, (III), the isoxazole ring has a twisted conformation on the C-C bond substituted by the benzene ring and the carboxyl-ate group. In all three compounds, the thio-pyran ring has a half-chair conformation. The mean plane of the pyrrole ring is inclined to the mean plane of the thio-pyran ring by 57.07 (9), 58.98 (9) and 60.34 (12)° in (I), (II) and (III), respectively. The benzene rings are inclined to one another by 73.26 (10)° in (I), 65.781)° in (II) and 63.37 (13)° in (III). In the crystals of all three compounds, there are no classical hydrogen bonds present. Only in the crystal of compound (I) are mol-ecules linked by a pair of C-H⋯π inter-actions, forming inversion dimers. The isopropyl group in compound (I) is disordered over two sets of sites and has a refined occupancy ratio of 0.586 (13):0.414 (13).

| S-EPMC4459360 | 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