Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Cis-1-Ethyl-4,4,6,8-tetra-methyl-2-tosyl-2,3,3a,4,6,7,8,9-octa-hydro-1H-pyrrolo[3',4':3,4]pyrano[6,5-d]pyrimidine-7,9-dione.

ABSTRACT: In the title compound, C(22)H(29)N(3)O(5)S, the pyrrolidine ring is cis-fused to the dihydro-pyran ring. The pyrrolidine and dihydro-pyran rings adopt twist and half-chair conformations, respectively. The mol-ecule is in a folded conformation; the sulfonyl-bound benzene ring lies over the pyrimidine-dione ring, with a weak ?-? inter-action [centroid-centroid distance = 3.6147?(4)?Å]. A weak intra-molecular C-H?O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked into a three-dimensional network by C-H?O hydrogen bonds.

SUBMITTER: Chinnakali K

PROVIDER: S-EPMC2977440 | biostudies-literature | 2009 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

cis-1-Ethyl-4,4,6,8-tetra-methyl-2-tosyl-2,3,3a,4,6,7,8,9-octa-hydro-1H-pyrrolo[3',4':3,4]pyrano[6,5-d]pyrimidine-7,9-dione.

Chinnakali K K Sudha D D Jayagobi M M Raghunathan R R Fun Hoong-Kun HK

Acta crystallographica. Section E, Structure reports online 20090715 Pt 8

In the title compound, C(22)H(29)N(3)O(5)S, the pyrrolidine ring is cis-fused to the dihydro-pyran ring. The pyrrolidine and dihydro-pyran rings adopt twist and half-chair conformations, respectively. The mol-ecule is in a folded conformation; the sulfonyl-bound benzene ring lies over the pyrimidine-dione ring, with a weak π-π inter-action [centroid-centroid distance = 3.6147 (4) Å]. A weak intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked int ...[more]

PMID: 21583559

Similar Datasets

1-Benzyl-6,8-dimethyl-4-phenyl-2-tosyl-1,2,3,3a,4,6,7,8,9,9b-deca-hydro-pyrrolo[3,4-c]pyrano[6,5-d]pyrimidine-7,9-dione.

Project description:The mol-ecule of the title compound, C(31)H(31)N(3)O(5)S, adopts a folded conformation, with the sulfonyl-bound phenyl ring lying over the pyrimidine ring [dihedral angle = 12.04?(6)° and centroid-centroid separation = 3.6986?(8)?Å]. The pyrrolidine ring adopts a twist conformation, the dihydro-pyran ring is in a half-chair conformation and the two rings are cis-fused. The tosyl group is attached to the pyrrolidine ring in an equatorial position while the benzyl group is axially attached. The mol-ecular structure is stabilized by weak C-H?O hydrogen bonds and C-H?? inter-actions. In the crystal, pairs of mol-ecules related by inversion symmetry are linked by C-H?O hydrogen bonds, forming chains propagating along the c axis which are cross-linked into a three-dimensional framework by further C-H?O links.

| S-EPMC2971200 | biostudies-other

1-Ethyl-2-tosyl-4,4,6-trimethyl-2,3,3a,4-tetra-hydro-1H-pyrrolo[3,4-c]pyrano[6,5-b]quinoline-11(6H)-one monohydrate.

Project description:In the title compound, C(26)H(30)N(2)O(4)S·H(2)O, the pyrrolidine and dihydro-pyran rings adopt envelope conformations and they are cis-fused. The sulfonyl group has a distorted tetra-hedral geometry. In the crystal structure, the mol-ecules are linked into a ribbon-like structure along the a axis by O/C-H?O hydrogen bonds involving water mol-ecules and C-H?? inter-actions involving the sulfonyl-bound phenyl ring. Adjacent ribbons are cross-linked via C-H?O hydrogen bonds involving a sulfonyl O atom and C-H?? inter-actions involving the pyridinone ring.

| S-EPMC2970140 | biostudies-other

3-Ethyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the mol-ecule of the title compound, C(26)H(28)N(2)O(2)S, the pyrrolidine ring adopts an envelope conformation and the tetra-hydro-pyridine ring is in a half-chair conformation; these two rings are trans-fused. The dihedral angle between the pyridine- and sulfonyl-bound benzene rings is 36.15 (5)°. In the crystalline state, the mol-ecules are linked into a two-dimensional network parallel to the ab plane by C-H⋯O and C-H⋯π inter-actions.

| S-EPMC2960215 | biostudies-literature

3-Benzyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa-hydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(31)H(30)N(2)O(2)S, the pyrrolidine ring adopts a twist conformation while the tetra-hydro-pyridine ring is in a half-chair conformation. The two rings are trans-fused. The pyridine-bound phenyl ring forms dihedral angles of 17.7?(1) and 48.1?(1)°, respectively, with the tosyl and benzyl phenyl rings. The mol-ecular structure is stabilized by an N-H?? inter-action involving the benzyl phenyl ring. In the crystal structure, mol-ecules translated by one unit along the a axis are linked into chains by C-H?? inter-actions involving the benzene ring of the tosyl group.

| S-EPMC2971326 | biostudies-literature

3-Benzyl-7-chloro-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa-hydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(31)H(29)ClN(2)O(2)S, the pyrrolidine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom. The tetra-hydro-pyridine ring has a half-chair conformation. The two rings are trans-fused. The chloro-benzene ring and the adjacent phenyl ring form a dihedral angle of 77.9?(1)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 88.0?(1)°. In the crystal, mol-ecules are linked into chains along the a axis by N-H?Cl and C-H?Cl hydrogen bonds and the adjacent chains are cross-linked via C-H?? inter-actions.

| S-EPMC2972055 | biostudies-literature

3-Benzyl-7-bromo-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa-hydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(31)H(29)BrN(2)O(2)S, the pyrrolidine ring is in a twist conformation and the tetra-hydro-pyridine ring adopts an envelope conformation with the methine C atom adjacent to the NH group as the flap atom; the two rings are trans-fused. The bromo-benzene ring and the nearest phenyl ring form a dihedral angle of 82.72 (10)°. The benzyl phenyl and the tosyl phenyl rings are oriented at a dihedral angle of 75.57 (11)°. An intra-molecular N-H⋯π inter-action is observed. In the crystal, mol-ecules are linked into chains running along [101] by C-H⋯O hydrogen bonds and the chains are cross-linked via weak C-H⋯π inter-actions.

| S-EPMC2971917 | biostudies-literature

3-Benzyl-7-meth-oxy-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa-hydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(32)H(32)N(2)O(3)S, the pyrrolidine ring adopts an envelope conformation with the methine C atom nearest to the phenyl ring as the flap atom. The tetra-hydro-pyridine ring has a half-chair conformation. The two rings are trans-fused. The phenyl ring bound to the tetra-hydro-pyridine is oriented almost perpendicular [dihedral angle = 86.35?(10)°] to the fused benzene ring. The dihedral angle between the benzyl-phenyl ring and the sulfonyl-bound phenyl ring is 69.43?(10)°. A very weak N-H?? inter-action is observed in the mol-ecular structure. In the crystal, mol-ecules translated one unit along the b axis are linked into C(10) chains by C-H?O hydrogen bonds; adjacent chains are linked via C-H?? inter-actions, forming a two-dimensional network parallel to the bc plane.

| S-EPMC2971011 | biostudies-literature

3-Benzyl-7-methyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexa-hydro-1H-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(32)H(32)N(2)O(2)S, the pyrrolidine ring adopts a twist conformation while the tetra-hydro-pyridine ring is in a distorted half-chair conformation. The two rings are trans-fused. The dihedral angle between the sulfonyl and benzyl phenyl rings is 72.54?(14)°. The mol-ecular structure is stabilized by C-H?O hydrogen bonds, and N-H?? inter-actions involving the benzyl phenyl ring. The screw-related mol-ecules are linked into chains along the b axis by C-H?O hydrogen bonds and C-H?? inter-actions. Adjacent inversion-related chains inter-act via C-H?? inter-actions, forming a two-dimensional network parallel to the bc plane.

| S-EPMC2971294 | biostudies-other

4,4-Dimethyl-2-tosyl-1,2,3,3a,4,11b-hexa-hydro-11H-pyrrolo[3,4-c]pyrano[5,6-c]chromen-11-one 0.125-hydrate.

Project description:In the title compound, C(23)H(23)NO(5)S·0.125H(2)O, the pyrrolidine ring has a twist conformation and the dihydro-pyran ring adopts a half-chair conformation; the two rings are cis-fused. The mol-ecule adopts a folded conformation. The sulfonyl-bound phenyl ring and the pyran ring of the coumarin ring system are stacked over one another, with a centroid-centroid distance of 3.7470?(7)?Å; the dihedral angle between the two rings is 18.93?(2)°. An intra-molecular C-H?O hydrogen bond is observed. The solvent water mol-ecule, lying on a twofold rotation axis, is only partially occupied with an occupancy of 0.125 (relative occupancy with respect to the main molecule) and is involved in O-H?O and C-H?O hydrogen bonding.

| S-EPMC2971430 | biostudies-literature

7-Bromo-3-ethyl-9-phenyl-2-tosyl-pyrrolo[3,4-b]quinoline.

Project description:In the title compound, C(26)H(27)BrN(2)O(2)S, the pyrrolidine ring adopts a twist conformation, while the tetra-hydro-pyridine ring is in a half-chair conformation. The two rings are trans-fused. The dihedral angle between the phenyl ring and the sulfonyl-bound benzene ring is 22.83 (7)°. N-H⋯O hydrogen bonds link the mol-ecules into a chain along the b axis, and the chains are cross-linked into a three-dimensional network by a C-H⋯π inter-action and a weak π-π inter-action between the sulfonyl-bound benzene rings; the centroid-centroid distance is 3.6957 (8) Å.

| S-EPMC2915203 | 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