Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Methyl-3-(2-methyl-phen-yl)-3,3a,4,9b-tetra-hydro-1H-chromeno[4,3-c][1,2]oxazole-3a-carbonitrile.

ABSTRACT: In the title compound, C(19)H(18)N(2)O(2), the five-membered isoxazole ring adopts an envelope conformation and the deviation of the N atom from the mean plane of the isoxazole ring is -0.3256 (11) Å. The pyran ring adopts a half-chair conformation. The isoxazole ring forms dihedral angles of 44.07 (7) and 84.23 (7)° with the pyran and methyl-benzene rings, respectively. The mol-ecular structure is stabilized by weak C-H⋯π inter-actions.

SUBMITTER: Swaminathan K

PROVIDER: S-EPMC3099941 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

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

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

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-other

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

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

(3aRS,9bSR)-3-(4-Chloro-phen-yl)-1-methyl-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole-3a-carbonitrile.

Project description:In the mol-ecule of the title compound, C(19)H(17)ClN(2)O, the heterocyclic six-membered ring adopts a half-chair conformation, while the pyrrolidine ring has an envelope conformation. In the crystal structure, C-Cl?? [Cl?centroid = 3.680?(2)?Å] inter-actions and van der Waals forces are present.

| S-EPMC2915030 | biostudies-literature

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

(3aS,9bR)-Methyl 1-methyl-3-phenyl-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Project description:In the title compound, C(20)H(21)NO(3), the heterocyclic six-membered ring adopts a half-chair conformation and the pyrrolidine ring adopts an envelope conformation. The mol-ecular conformation is stabilized by C-H?O and C-H?N inter-actions.

| S-EPMC2961011 | biostudies-literature

Methyl 1-methyl-3-phenyl-1,2,3,3a,4,9b-hexa-hydro-benzo[f]chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Project description:In the title compound, C(24)H(23)NO(3), the dihedral angle between the naphthalene ring system and the phenyl ring is 76.82?(6)°. The pyrrolidine ring adopts an envelope conformation. In the crystal, weak inter-molecular C-H?O and C-H?? inter-actions are observed.

| S-EPMC2977716 | 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?? inter-actions.

| S-EPMC3790401 | 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