Browse
Submit Data
Databases
API
Help

Dataset Information

26 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Methyl 3-(4-fluoro-phen-yl)-1-methyl-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

ABSTRACT: In the title compound, C(20)H(20)FNO(3), the pyrrolidine and benzopyran rings adopt half chair and twisted half chair conformations, respectively. The carboxyl-ate group is almost perpendicular to the pyran ring [89.4?(1)°].

SUBMITTER: Chitra Devi G

PROVIDER: S-EPMC3051613 | biostudies-literature | 2011 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Methyl 3-(4-fluoro-phen-yl)-1-methyl-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Chitra Devi G G Bhaskaran Sundari S Usha G G Murugan G G Bakthadoss M M

Acta crystallographica. Section E, Structure reports online 20110112 Pt 2

In the title compound, C(20)H(20)FNO(3), the pyrrolidine and benzopyran rings adopt half chair and twisted half chair conformations, respectively. The carboxyl-ate group is almost perpendicular to the pyran ring [89.4 (1)°]. ...[more]

PMID: 21523030

Similar Datasets

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⋯π inter-actions are observed.

| S-EPMC2977716 | 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

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

Methyl 3-(4-bromo-phen-yl)-1-methyl-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(22)BrNO(3), the dihydro-pyran ring adopts a half-chair conformation, whereas the pyrrolidine ring is in an envelope conformation. The bromo-phenyl group is oriented at an angle of 66.44?(4)° with respect to the naphthalene ring system. In the crystal structure, mol-ecules are linked into centrosymmetric dimers by C-H?? inter-actions and the dimers are connected via C-H?Br hydrogen bonds. The crystal structure is further stabilized by ?-? inter-actions [centroid-centroid distance = 3.453?(1)?Å].

| S-EPMC2977109 | 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

3-Ethyl 2-methyl 8-bromo-2-phenyl-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole-2,3-dicarboxyl-ate.

Project description:The title compound, C(22)H(22)BrNO(5), was synthesized by the intra-molecular cyclo-addition reaction of (E)-ethyl 4-(4-bromo-2-formyl-phen-oxy)but-2-enoate and methyl 2-amino-2-phenyl-acetate. The pyrrolidine and 3,4-dihydro-2H-pyran rings exhibit envelope conformations. The two benzene rings are twisted to each other at a dihedral angle of 59.36?(18)°. The eth-oxy group of the ester unit is disordered over two sites with an occupancy ratio of 0.503?(11):0.497?(11). Weak inter-molecular C-H?O hydrogen bonding is present in the crystal structure.

| S-EPMC3011766 | biostudies-literature

1-Methyl-3-(2-methyl-phen-yl)-3a-nitro-1,2,3,3a,4,9b-hexa-hydro-chromeno[4,3-b]pyrrole.

Project description:The asymmetric unit of the title compound, C(19)H(20)N(2)O(3), contains two independent mol-ecules in both of which the pyrrolidine ring adopts an envelope conformation, but with a C atom as the flap in one mol-ecule and the N atom in the other. The pyran ring adopts a half-chair conformation in both mol-ecules. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds and C-H?? inter-actions.

| S-EPMC3379324 | biostudies-other

Methyl 1-methyl-3-p-tolyl-1,2,3,3a,4,11c-hexa-hydro-benzo[f]chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Project description:In the title compound, C(25)H(25)NO(3), the dihydro-pyran ring adopts a half-chair conformation, whereas the pyrrolidine ring is in a twist conformation. The tolyl group is oriented at an angle of 82.92 (7)° with respect to the napthalene ring system. In the crystal structure, mol-ecules are linked into centrosymmetric dimers by C-H⋯π inter-actions involving the benzene ring of the tolyl group.

| S-EPMC2977094 | biostudies-literature

Methyl 3-(4-chloro-phen-yl)-1-methyl-1,2,3,3a,4,11c-hexa-hydro-benzo[f]chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Project description:In the title compound, C(24)H(22)ClNO(3), the dihedral angle between the naphthalene ring system and the chloro-phenyl ring is 67.44?(4)°. The pyrrolidine and dihydro-pyran rings exhibit envelope and half chair conformations, respectively. In the crystal structure, weak C-H?? inter-actions are observed.

| S-EPMC2983657 | biostudies-literature

Methyl 3-(4-methoxy-phen-yl)-1-methyl-1,2,3,3a,4,11b-hexa-hydro-benzo[f]chromeno[4,3-b]pyrrole-3a-carboxyl-ate.

Project description:In the title compound, C(25)H(25)NO(4), the pyrrolidine ring exhibits an envelope conformation and the tetra-hydro-pyran ring exhibits a half-chair conformation. The crystal structure is stabilized by inter-molecular C-H⋯π inter-actions.

| S-EPMC2983994 | 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