Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Suresh G

PROVIDER: S-EPMC3569243 | biostudies-other | 2013 Feb

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Suresh G G Srinivasan J J Bakthadoss M M Aravindhan S S

Acta crystallographica. Section E, Structure reports online 20130104 Pt 2

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. ...[more]

PMID: 23424466

Similar Datasets

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

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-other

Methyl 6-eth-oxy-3-phenyl-3a,4-dihydro-3H-chromeno[4,3-c]isoxazole-3a-car-boxylate.

Project description:In the title compound, C(20)H(19)NO(5), the dihedral angle between the mean plane of the pyran ring (which has a half-chair conformation) and the benzene ring of the chromeno ring system is 7.21?(7)°. The dihedral angle between the mean plane of the chromeno ring system and the isoxazole ring is 21.78?(6)°, while the isoxazole ring forms a dihedral angle of 72.60?(8)° with the attached phenyl ring. In the crystal, mol-ecules are linked via pairs of C-H?O hydrogen bonds, forming inversion dimers with an R(2) (2)(10) ring motif. These dimers are linked via C-H?N hydrogen bonds, forming chains along [001].

| S-EPMC3569242 | 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

Crystal structure of methyl 3-(3-fluoro-phen-yl)-1-methyl-1,3a,4,9b-tetra-hydro-3H-thio-chromeno[4,3-c]isoxazole-3a-carboxyl-ate.

Project description:In the title compound, C19H18FNO3S, the five-membered oxazolidine ring adopts an envelope conformation with the methine C atom of the fused bond as the flap. Its mean plane is oriented at a dihedral angle of 50.38 (1)° with respect to the fluoro-phenyl ring. The six-membered thio-pyran ring has a half-chair conformation and its mean plane is almost coplanar with the fused benzene ring, making a dihedral angle of 4.94 (10)°. The two aromatic rings are inclined to one another by 85.96 (11)°, and the mean planes of the oxazolidine and thio-pyran rings are inclined to one another by 57.64 (12)°. In the crystal, mol-ecules are linked by C-H⋯π inter-actions, forming a three-dimensional structure.

| S-EPMC4571418 | biostudies-literature

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

Project description:The title compound, C19H17NO5, comprising two stereogenic C atoms of the same configuration, crystallizes in a centrosymmetric space group as a racemate. The pyran ring adopts a half-chair conformation, while the isoxazole ring adopts an envelope conformation with the C atom bonded to the meth-oxy-phenyl group as the flap. The dihedral angle between the mean plane of the pyran ring and the adjacent benzene ring is 5.86?(5)°. In the crystal, mol-ecules are linked by a weak C-H?O hydrogen bond, forming a chain along the a axis.

| S-EPMC3647860 | biostudies-other

Methyl 1-phenyl-3-p-tolyl-1,9b-di-hydro-3H-chromeno[4,3-c]isoxazole-3a(4H)-carboxyl-ate.

Project description:In the title compound, C25H23NO4, the pyran ring of the chroman moiety has an envelope conformation with the methyl-ene C atom as the flap. The isoxazole ring has a twist conformation on the O-C bond. The dihedral angle between their mean planes is 57.87?(9)°. The attached phenyl and benzene rings are twisted away from its mean plane by 56.19?(10) and 50.57?(10)°, respectively. These two rings are normal to each other, subtending a dihedral angle of 89.2?(1)°. In the crystal, there are no classical hydrogen bonds; the mol-ecules are linked via C-H?? inter-actions, forming a two-dimensional network lying parallel to (10-1).

| S-EPMC3998385 | biostudies-literature

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

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-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

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