Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

7'-Phenyl-1',3',5',6',7',7a'-hexa-hydro-dipiro[acenaphthyl-ene-1,5'-pyrrolo-[1,2-c]thia-zole-6',2''-indane]-2,1''(1H)-dione.

ABSTRACT: In the title compound, C(31)H(23)NO(2)S, the pyrrolidine ring adopts an envelope conformation (with the spiro C atom as the flap), while the thia-zolidine ring and the two cyclo-pentane rings adopt twisted conformations. The mean plane through the hexa-hydro-pyrrolo-[1,2-c]thia-zole ring [r.m.s deviation = 0.400?(1)?Å] forms dihedral angles of 76.83?(4), 80.70?(5) and 79.00?(4)° with the benzene ring and the mean planes of the dihydro-acenaphthyl-ene and the dihydro-indene rings, respectively. In the crystal, mol-ecules are linked by C-H?O hydrogen bonds into sheets lying parallel to the bc plane. One of the ketone O atoms accepts three such bonds. Weak C-H?? inter-actions are also observed.

SUBMITTER: Wei AC

PROVIDER: S-EPMC3344191 | biostudies-other | 2012 Apr

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

7'-Phenyl-1',3',5',6',7',7a'-hexa-hydro-dipiro[acenaphthyl-ene-1,5'-pyrrolo-[1,2-c]thia-zole-6',2''-indane]-2,1''(1H)-dione.

Wei Ang Chee AC Ali Mohamed Ashraf MA Choon Tan Soo TS Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20120331 Pt 4

In the title compound, C(31)H(23)NO(2)S, the pyrrolidine ring adopts an envelope conformation (with the spiro C atom as the flap), while the thia-zolidine ring and the two cyclo-pentane rings adopt twisted conformations. The mean plane through the hexa-hydro-pyrrolo-[1,2-c]thia-zole ring [r.m.s deviation = 0.400 (1) Å] forms dihedral angles of 76.83 (4), 80.70 (5) and 79.00 (4)° with the benzene ring and the mean planes of the dihydro-acenaphthyl-ene and the dihydro-indene rings, respectively. I ...[more]

PMID: 22606194

Similar Datasets

5''-(4-Nitro-benzyl-idene)-7'-(4-nitro-phen-yl)-1''-methyl-1',3',5',6',7',7a'-hexa-hydro-dispiro-[ace-naphthyl-ene-1,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',3''-piperidine]-2,4''(1H)-dione including an unknown solvate.

Project description:The title compound, C35H28N4O6S, crystallizes with two mol-ecules in the asymmetric unit. In both mol-ecules, the piperidine ring adopts a shallow-chair conformation, the thia-zole ring adopts a twisted conformation about the Cm-N bond (m = methine) and the pyrrole ring adopts an envelope conformation with the C atom shared with the thia-zole ring as the flap. In the crystal, inversion dimers linked by pairs of C-H?O inter-actions generate R 2 (2)(34) loops for one of the asymmetric mol-ecules. Further C-H?O links also involving the other mol-ecule lead to a three-dimesional network. The contribution of the highly disordered solvent to the scattering was removed with SQUEEZE option of PLATON [Spek (2009 ?). Acta Cryst. D65, 148-155]. The solvent contribution is not included in the reported mol-ecular weight and density.

| S-EPMC3793718 | biostudies-literature

7'-(Naphthalen-1-yl)-5''-[(naphthalen-2-yl)-methyl-idene]-1',3',5',6',7',7a'-hexa-hydro-dispiro-[acenaphthene-1,5'-pyrrolo-[1,2-c]thia-zole-6',3''-piperidine]-2(1H),4''-dione.

Project description:In the title compound, C(43)H(34)N(2)O(2)S, the six-membered piperidine ring adopts a half-chair conformation. The five-membered thia-zole ring adopts a slightly twisted envelope conformation and the pyrrole ring adopts an envelope conformation; in each case, the C atom linking the rings is the flap atom. The mol-ecular structure features inter- and intra-molecular C-H⋯O inter-actions. Furthermore, the crystal packing is stabilized by four inter-molecular C-H⋯π inter-actions.

| S-EPMC3297912 | biostudies-literature

1''-Allyl-5''-(4-meth-oxy-benzyl-idene)-7'-(4-methoxy-phen-yl)-1',3',5',6',7',7a'-hexa-hydro-dispiro-[ace-naphthyl-ene-1,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',3''-piperidine]-2,4''(1H)-dione.

Project description:In the title compound, C39H36N2O4S, the piperidine ring adopts a twisted half-chair conformation. In the pyrrolo-thia-zole fused-ring system, the pyrrole ring adopts an envelope conformation (with the C atom bound to the thia-zole ring being the flap atom) and the thia-zole ring also exhibits an envelope conformation (with the N atom bound to the pyrrole ring as the flap). The mol-ecular structure features a weak intra-molecular C-H?O inter-action. In the crystal, a C-H?O inter-action forms a linear chain along the diagonal of the ac plane, generating a C(14) graph-set motif. A weak C-H?? inter-action also occurs.

| S-EPMC3793825 | biostudies-other

(6'R*,7'R*)-7'-(1,3,-Diphenyl-1H-pyrazol-4-yl)-1,2,5',6',7',7a',3'',4''-octa-hydro-1'H,2''H-dispiro-[acenaphthyl-ene-1,5'-pyrrolo-[1,2-c][1,3]thia-zole-6',3''-[1]benzopyran]-2,4''-dione.

Project description:In the title compound, C40H29N3O3S, the pyran ring adopts a sofa conformation, the thia-zolidine ring adopts a twisted conformation and the pyrrolidine ring adopts an envelope conformation with the N atom as the flap. The pyrazole ring is essentially planar [maximum deviation = 0.002?(2)?Å] and forms dihedral angles of 4.8?(1) and 39.0?(1)°, respectively, with the benzene rings attached to the N and C atoms. The acenapthylene ring system is approximately planar [maximum deviation = 0.058?(2)?Å] and forms dihedral angles of 85.9?(1) and 48.5?(1)°, respectively, with the pyrollothia-zole and chromene ring systems. The mol-ecular conformation is stabilized by three weak intra-molecular C-H?O hydrogen bonds, which generate one S(8) and two S(6) ring motifs. In the crystal, pairs of C-H?O hydrogen bonds link centrosymmetrically related mol-ecules into dimers, generating R 2 (2)(14) ring motifs. The crystal packing also features pairs of C-H?? inter-actions, which link the dimers into a supra-molecular chain along the b axis.

| S-EPMC3629526 | biostudies-literature

5-Chloro-4'-ethyl-3H-spiro-[1,3-benzo-thia-zole-2,1'-cyclo-hexa-ne].

Project description:In the title compound, C(14)H(18)ClNS, the 2,3-dihydro-1,3-thia-zole ring adopts an envelope with the S,N-bound C atom at the flap and the cyclo-hexane ring adopts a chair conformation. In the crystal, N-H?S hydrogen bonds with C(5) motifs connect the mol-ecules into chains parallel to the c axis.

| S-EPMC3344578 | biostudies-literature

2-Hy-droxy-2,3,5,10,11,11a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]benzodiazepine-5,11-dione.

Project description:The seven-membered ring of the title compound, C(12)H(12)N(2)O(3), which is fused with the phenyl-ene ring, adopts a boat-shaped conformation (with the methine C atom as the prow and the phenyl-ene C atoms as the stern); the H atom on the methine linkage exists in an axial position. The five-membered ring that is fused with the seven-membered ring adopts an envelope conformation (with the C atom bearing the hy-droxy substituent representing the flap) [the deviation from the plane defined by the other four atoms is 0.200?(7)?Å in one mol-ecule and 0.627?(5)?Å in the other]. The two independent mol-ecules are disposed about a pseudo center of inversion and are connected by a pair of N-H?O hydrogen bonds. Adjacent dimers are linked by a pair of O-H?O hydrogen bonds, generating a chain running along the b axis.

| S-EPMC3212299 | biostudies-literature

(11aS)-7-Bromo-2,3,5,10,11,11a-hexa-hydro-1H-pyrrolo-[2,1-c][1,4]benzodiazepine-3,11-dione.

Project description:The title compound, C(12)H(11)BrN(2)O(2), was prepared by an intra-cyclization reaction of (S)-1-(5-bromo-2-nitro-benz-yl)-5-oxopyrrolidine-2-carb-oxy-lic acid methyl ester in the presence of EtOH/Fe. The five-membered pyrrolidinone ring adopts an approximate envelope conformation, while the seven-membered diazepanone ring displays a twisted boat conformation. Inter-molecular classical N-H?O hydrogen bonds and weak C-H?O inter-actions help to stabilize the crystal structure.

| S-EPMC3254472 | biostudies-literature

1'-(2-Chloro-phen-yl)-5,6,5',6',7',7a'-hexa-hydro-1'H,1''H-dispiro-[imidazo[2,1-b][1,3]thia-zole-2,2'-pyrrolizine-3'(2'H),3''-indole]-2'',3(2H,3''H)-dione.

Project description:In the title compound, C(24)H(21)ClN(4)O(2)S, the two adjacent spiro junctions link an almost planar (r.m.s. deviation = 0.017 Å) 2-oxindole ring, a hexa-hydro-1H-pyrrolizine ring and a tetra-hydro-imidazo[2,1-b]thia-zole ring. In the crystal, inversion dimers linked by pairs of N-H⋯N hydrogen bonds occur, generating an R(2) (2)(16) loop.

| S-EPMC2983913 | biostudies-literature

4'-(4-Bromo-phen-yl)-1'-methyl-dispiro-[acenaphthyl-ene-1,2'-pyrrolidine-3',2''-indane]-2,1''(1H)-dione.

Project description:In the title compound, C(30)H(22)BrNO(2), the cyclo-pentane ring of the dihydro-acenaphthyl-ene group and the pyrrolidine ring are both in envelope conformations with the spiro C atom and N atom, respectively, as the flap atom. The cyclo-pentane ring of the indane group adopts a half-chair conformation. A weak intra-molecular C-H?O hydrogen bond forms an S(8) ring motif. The naphthalene ring system of the dihydro-acenaphthyl-ene group forms dihedral angles of 41.76?(6) and 42.17?(6)° with the benzene ring of the bromo-phenyl group and the benzene ring of the indane group, respectively. The dihedral angle between the two benzene rings is 83.92?(7)°. In the crystal, mol-ecules are linked by weak C-H?O and C-H?N hydrogen bonds into a two-dimensional network parallel to the ac plane. Weak C-H?? inter-actions are also observed.

| S-EPMC3344476 | biostudies-literature

10-Ethynyl-2,3,6,6a,9,10-hexa-hydro-1H-6,9-methano-pyrrolo[2,1-i][2,1]benzo-thia-zol-10-ol 5,5-dioxide.

Project description:In the title compound, C(13)H(15)NO(3)S, the sole classical hydrogen-bond donor is involved in an intra-molecular O-H?N hydrogen bond. In the crystal structure, pairs of mol-ecules related by inversion centres are linked by pairs of weak inter-molecular C-H?O inter-actions; these centrosymmetric pairs are, in turn, linked further by weak inter-molecular C-H?O inter-actions, forming two-dimensional sheets oriented parallel to (101).

| S-EPMC2971063 | 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