Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(3R,6S,7aS)-3-Phenyl-6-(phenyl-sulfan-yl)perhydro-pyrrolo[1,2-c]oxazol-5-one.

ABSTRACT: Mol-ecules of the title compound [systematic name: (2R,5S,7S)-2-phenyl-7-phenyl-sulfanyl-1-aza-3-oxa-bicyclo-[3.3.0]octan-8-one], C(18)H(17)NO(2)S, form high quality crystals even though they are only packed using C-H?O(carbon-yl) and weak C-H?S inter-actions. The dihedral angle between the aromatic rings is 85.53?(5)°. The fused rings adopt envelope and twist conformations.

SUBMITTER: Gainsford GJ

PROVIDER: S-EPMC2977644 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(3R,6S,7aS)-3-Phenyl-6-(phenyl-sulfan-yl)perhydro-pyrrolo[1,2-c]oxazol-5-one.

Gainsford Graeme J GJ Luxenburger Andreas A Woolhouse Anthony D AD

Acta crystallographica. Section E, Structure reports online 20090402 Pt 5

Mol-ecules of the title compound [systematic name: (2R,5S,7S)-2-phenyl-7-phenyl-sulfanyl-1-aza-3-oxa-bicyclo-[3.3.0]octan-8-one], C(18)H(17)NO(2)S, form high quality crystals even though they are only packed using C-H⋯O(carbon-yl) and weak C-H⋯S inter-actions. The dihedral angle between the aromatic rings is 85.53 (5)°. The fused rings adopt envelope and twist conformations. ...[more]

PMID: 21583987

Similar Datasets

(3R,3aS,6aR)-2,5-Dimethyl-3-(5-phenyl-2-thien-yl)perhydro-pyrrolo[3,4-d][1,2]oxazole-4,6-dione.

Project description:The crystal structure of the title compound, C(17)H(16)N(2)O(3)S, exhibits intra-molecular C-H?S and inter-molecular C-H?S and C-H?O hydrogen bonds, C-S?N [S?N = 3.033?(2)?Å and C-S?N = 142.76?(9)°] inter-actions, and C-H?? inter-actions; these inter-actions generate S(4), S(6) and R(2) (2)(14) ring motifs. The isoxazole ring adopts an envelope conformation, with the N atom displaced by 0.672?(2)?Å from the plane of the other ring atoms. The thio-phene ring is oriented with respect to the succinimide and phenyl rings at dihedral angles of 40.03?(12) and 5.21?(13)°, respectively. The dihedral angle between the succinimide and phenyl rings is 39.38?(12)°.

| S-EPMC2962057 | biostudies-literature

(3R,8aS)-3-Ethyl-perhydro-pyrrolo[1,2-a]pyrazine-1,4-dione.

Project description:In the title compound, C(9)H(14)N(2)O(2), the pyrrolidine and piperazine rings adopt envelope and boat conformations, respectively. The chiral centers were assigned on the basis of the known stereogenic center of an enanti-omerically pure starting material and the trans relationship between the H atoms attached to these centers. The crystal packing is stabilized by an inter-molecular hydrogen bond between the N-H group and a carbonyl O atom of the diketopiperazine group, forming zigzag C(5) chains along [010].

| S-EPMC2979809 | biostudies-other

7a-Phenyl-tetra-hydro-pyrrolo-[2,1-<i>b</i>]oxazol-5(6<i>H</i>)-one.

Project description:In the title compound, C12H13NO2, the pyrrolidinone moiety is almost flat while the oxazole ring adopts an envelope conformation with the carbon atom bearing the phenyl substituent as the flap: the angle between the mean planes of the fused heterocyclic rings is 45.47 (19)°. In the crystal, C-H⋯O and C-H⋯π contacts link the mol-ecules into infinite [010] chains.

| S-EPMC9462255 | biostudies-literature

3-(4-Methoxy-phen-yl)-6-(phenyl-sulfon-yl)perhydro-1,3-thiazolo[3',4':1,2]pyrrolo[4,5-c]pyrrole.

Project description:In the title compound, C(21)H(24)N(2)O(3)S(2), the three five-membered rings adopt envelope conformations. The dihedral angle between the two aromatic rings is 68.4 (1)°. C-H⋯O inter-actions link the mol-ecules into a chain and the chains are cross-linked via C-H⋯π inter-actions involving the meth-oxy-phenyl ring.

| S-EPMC2960171 | biostudies-literature

(2R,3R,4aS,6S,7S,8aS)-4a-Fluoro-8a-hy-droxy-perhydro-naphthalene-2,3,6,7-tetrayl tetraacetate.

Project description:The title compound, C(18)H(25)FO(9), exhibits a similar unit cell and packing to the ? polymorph of axial 4a,8a-dihy-droxy-per-hydro-naph-tha-lene-2,3,6,7-tetrayl tetraacetate. The carbonyl O atoms of two of the four acetate groups in the molecule are disordered over two sites with occupancy ratios of 0.59?(4):0.41?(4) and 0.57?(6):0.43?(6). Crystal packing is effected via inter-molecular O-H?O hydrogen bonds, which link the tetra-acetate mol-ecules into tapes along the c axis.

| S-EPMC3011589 | biostudies-literature

(5S*,6R*,7R*)-6-Formyl-5-phenyl-7-propyl-perhydro-pyrazolo[1,2-a]pyrazol-1-one.

Project description:The title compound, C(16)H(20)N(2)O(2), was obtained by catalytic asymmetric cyclo-addition of trans-3-propyl-acrolein with 1-benzyl-idenepyrazolid-3-one betaine. There are two symmetry-independent mol-ecules in the asymmetric unit. In both mol-ecules, the two five-membered heterocyclic rings adopt envelope conformations.

| S-EPMC3006681 | biostudies-literature

(3S,7aR)-7-Meth-oxy-7a-methyl-3-phenyl-2,3-dihydro-pyrrolo[2,1-b]oxazol-5(7aH)-one.

Project description:In the title chiral butterfly-like bicyclic lactam, C(14)H(15)NO(3), the phenyl and methyl groups are syn with respect to each other. The dihydro-pyrrrole ring adopts a boat conformation, whereas the oxazole ring has a slightly distorted boat conformation. The packing of mol-ecules in the crystal structure is stabilized by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2967946 | biostudies-literature

4-(Phenyl-sulfan-yl)benzene-1,2-dicarbonitrile.

Project description:In the title compound, C(14)H(8)N(2)S, the dicyano-substituted aromatic ring and the phenyl ring attached to the central S atom adopt an angular V-shaped configuration. The dihedral angle between the rings is 103.6°.

| S-EPMC3009215 | biostudies-literature

1-(4-Methoxy-phen-yl)-7-phenyl-3-(phenyl-selenylmeth-yl)perhydro-isoxazolo[2',3':1,2]pyrrolo[3,4-b]azetidine-6-spiro-2'-chroman-2,4'-dione.

Project description:In the title compound, C(35)H(30)N(2)O(5)Se, the pyrrolidine ring adopts an envelope conformation and the oxazolidine ring is in a twist conformation. The tetra-hydro-pyran ring adopts a half-chair conformation. The methoxy-phenyl ring is twisted away from the attached azetidinone ring by 15.7?(1)°. In the crystal structure, inter-molecular C-H?O inter-actions link the mol-ecules into a two-dimensional network.

| S-EPMC2961224 | biostudies-literature

(3aR*,7aS*)-1-(p-Tolyl-sulfon-yl)perhydro-indol-2-one.

Project description:In the racemic title compound, C(15)H(19)NO(3)S, the dihedral angle between the planes of the benzene ring and the O=S=O group is 56.92?(7)° and the cyclo-hexane ring adopts a chair conformation.

| S-EPMC2979223 | biostudies-other

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