Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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.

ABSTRACT: 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.

SUBMITTER: Chinnakali K

PROVIDER: S-EPMC2971430 | biostudies-literature | 2009 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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.

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

Acta crystallographica. Section E, Structure reports online 20091031 Pt 11

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. T ...[more]

PMID: 21578517

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

4,8-Dimethyl-pyrano[2,3-a]carbazol-2(11H)-one.

Project description:The mol-ecule of the title compound, C(17)H(13)NO(2), is nearly planar, the r.m.s. deviation for all non-H atoms excluding the two methyl C atoms being 0.089 Å. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds are found in the crystal structure. C-H⋯π inter-actions are also found. The H atoms of the methyl group attached to the benzene ring are disordered equally over two positions.

| S-EPMC2968986 | biostudies-literature

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.

Project description: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.

| S-EPMC2977440 | biostudies-literature

2,2-Dimethyl-2,3-dihydro-pyrano[2,3-a]carbazol-4(11H)-one.

Project description:The title compound, C(17)H(15)NO(2), was prepared from 1-hydroxy-carbazole and 3,3-dimethyl-acrylic acid with a mixture of AlCl(3) and POCl(3) as the cyclization catalyst. Owing to the presence of the -CMe(2)- group, the mol-ecule is not quite planar. In the crystal structre, strong N-H?O hydrogen bonds and weaker C-H?? inter-actions occur, and a slipped ?-? stacking inter-action [centroid-centroid separation = 3.8425?(8)?Å] is also observed.

| S-EPMC2959512 | biostudies-literature

2,2,10-Trimethyl-2,3-dihydro-pyrano[2,3-a]carbazol-4(11H)-one.

Project description:The title compound, C(18)H(17)NO(2), was prepared from 1-hydr-oxy-8-methyl-carbazole and 3,3-dimethyl-acrylic acid with trifluoro-acetic acid as the cyclization catalyst. Due to the -CMe(2)- group, the mol-ecule is not quite planar. The packing is dominated by the strong N-H?O hydrogen bonds and some weaker C-H?O and C-H?? inter-actions. ?-? Stacking inter-actions [centroid-centroid separation = 3.806?(2)?Å] join neighboring mol-ecules into loosely connected inversion dimers.

| S-EPMC2959518 | biostudies-literature

2,2,9-Trimethyl-2,3-dihydro-pyrano[2,3-a]carbazol-4-(11H)-one.

Project description:The title compound, C(18)H(17)NO(2), was prepared from 1-hydr-oxy-7-methyl-carbazole and 3,3-dimethyl-acrylic acid with trifluoro-acetic acid as the cyclization catalyst. The mol-ecules contain an essentially planar 6-methyl-indole unit. The second aromatic ring is significantly bent away from the plane of this unit, with maximum deviations of 0.171?(1) and 0.185?(1)?Å for two of the C atoms. In the crystal structure, there are neither N-H?O hydrogen bonds nor ?-? stacking between the aromatic sections of neighboring mol-ecules. There is only one weak C-H?O hydrogen bond and a number of weak C-H?? inter-actions.

| S-EPMC2959763 | biostudies-literature

Crystal structure of methyl 1-methyl-3,5-diphenyl-7-tosyl-3,6,7,11b-tetra-hydro-pyrazolo-[4',3':5,6]pyrano[3,4-c]quinoline-5a(5H)-carboxyl-ate.

Project description:In the title compound, C35H31N3O5S, the piperidine ring adopts an envelope conformation, with the methine C atom as the flap, and the pyran ring adopts a sofa conformation. The mean planes of these two rings are almost normal to one another, making a dihedral angle of 85.96?(5)°. The two phenyl rings, one attached to the pyrazole ring and the other to the pyran ring, are inclined to one another by 65.41?(11)°. They are inclined to the mean planes of the rings to which they are attached by 12.59?(11) and 70.09?(9)°, respectively. There is an intra-molecular C-H?? inter-action involving the tosyl-ate methyl group and the phenyl ring attached to the pyrazole ring. In the crystal, mol-ecules are linked by C-H?? inter-actions, forming ribbons parallel to (10-2). The ribbons are linked by slipped parallel ?-? inter-actions involving inversion-related pyrazole rings [inter-centroid distance = 3.672?(2)?Å], forming slabs parallel to (001). A preliminary report of this structure has been published [Bakthadoss et al. (2014 ?). Eur. J. Org. Chem. pp. 1505-1513].

| S-EPMC4257454 | biostudies-literature

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

Ethyl 1-benzyl-1,2,3,3a,4,10b-hexa-hydro-pyrrolo-[2',3':3,4]pyrrolo-[1,2-a]benzimidazole-2-carboxyl-ate.

Project description:The title mol-ecule, C(22)H(23)N(3)O(2), was obtained via an intra-molecular cyclo-addition of an azomethine ylide and an alkene tethered by a benzimidazole unit. The benzoimidazole unit is essentially planar, with an r.m.s. deviation of 0.0087?Å from the nine constituent atoms. It has a cis fusion of the two pyrrolidine rings as well as a cis ester appendage. The two pyrrolidine rings rings have envelope conformations. The crystal packing is stabilized by aromatic ?-? stacking of parallel benzimidazole ring systems, with a centroid-to-centroid distance of 3.518?(6)?Å. Weak inter-molecular C-H?O contacts may also play a role in the stability of the packing.

| S-EPMC3089295 | biostudies-literature

Bis(4,4'-bipyridinium) dodeca-tungsto-silicate 4,4'-bipyridine hexa-hydrate.

Project description:The title compound, (C(10)H(10)N(2))(2)[SiW(12)O(40)]·C(10)H(8)N(2)·6H(2)O or (4,4'-bipyH(2))(2)[SiW(12)O(40)].(4,4'-bipy)·6H(2)O (4,4'-bipy is 4,4'-bipyridine), was prepared under hydro-thermal conditions. The asymmetric unit contains a discrete Keggin-type [SiW(12)O(40)](4-) anion (located on a twofold axis), one 4,4'-bipy (located on a twofold axis), two (4,4'-bipyH(2))(2+) cations and six uncoordinated water mol-ecules. The polyoxoanion is constructed from a central SiO(4) tetra-hedron which shares its O atoms with four trinuclear W(3)O(13) groups, each of which is made up of three edge-sharing WO(6) octa-hedra. The water mol-ecules and [SiW(12)O(40)](4-) anions are linked through hydrogen bonds.

| S-EPMC2959252 | 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