Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(S)-5-Hexyl-1-[(S)-2-hydr-oxy-1-phenyl-ethyl]-4-meth-oxy-1H-pyrrol-2(5H)-one.

ABSTRACT: The title compound, C(19)H(27)NO(3), was obtained by the reaction of (3S,7aR)-7a-hexyl-7-meth-oxy-3-phenyl-2,3-dihydro-pyrrolo[2,1-b]oxazol-5(7aH)-one and triethyl-silane using titanium(IV) chloride as catalyst. In the mol-ecule, the phenyl and dihydro-pyrrolone rings form a dihedral angle of 83.8?(1)°. O-H?O hydrogen-bonding inter-actions lead to the formation of a chain parallel to the a axis.

SUBMITTER: Zheng JF

PROVIDER: S-EPMC2977772 | biostudies-literature | 2009 Apr

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(S)-5-Hexyl-1-[(S)-2-hydr-oxy-1-phenyl-ethyl]-4-meth-oxy-1H-pyrrol-2(5H)-one.

Zheng Jian-Feng JF Jiang Li-Jiao LJ Guo Jian-Nan JN

Acta crystallographica. Section E, Structure reports online 20090422 Pt 5

The title compound, C(19)H(27)NO(3), was obtained by the reaction of (3S,7aR)-7a-hexyl-7-meth-oxy-3-phenyl-2,3-dihydro-pyrrolo[2,1-b]oxazol-5(7aH)-one and triethyl-silane using titanium(IV) chloride as catalyst. In the mol-ecule, the phenyl and dihydro-pyrrolone rings form a dihedral angle of 83.8 (1)°. O-H⋯O hydrogen-bonding inter-actions lead to the formation of a chain parallel to the a axis. ...[more]

PMID: 21583908

Similar Datasets

1-Benzyl-5-ethyl-5-hy-droxy-1H-pyrrol-2(5H)-one.

Project description:The title compound, C13H15NO2, was obtained as a by-product in the Grignard reaction of malimide. The dihedral angle between the five-memebred ring (r.m.s. deviation = 0.005?Å) and the benzene ring is 67.20?(14)°. The benzene ring and the ethyl chain lie to the same side of the five-membered ring. In the crystal, mol-ecules are linked by O-H?O hydrogen bonds, generating C(6) chains propagating in [010].

| S-EPMC3770402 | biostudies-literature

7-(Hydroxy-meth-yl)-2-(1-hydr-oxy-1-methyl-ethyl)-4-meth-oxy-2,3-dihydro-5H-furo[3,2-g]chromen-5-one methanol hemisolvate.

Project description:The title compound (cimifugin), C(16)H(18)O(6)·0.5CH(3)OH, was isolated from the rhizome of Actaea asiatica Hara. The asymmetric unit contains two independent mol-ecules and a solvent methanol mol-ecule. The five-numbered ring adopts an envelope conformation in each molecule. Intra- and inter-molecular O-H?O hydrogen bonds stabilize the crystal structure.

| S-EPMC2915264 | biostudies-literature

4-[(5-Hydr-oxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl-meth-yl]-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol hemisolvate.

Project description:The asymmetric unit of the title compound, C(27)H(24)N(4)O(2)·0.5C(2)H(6)O, comprises two crystallographically independent mol-ecules (A and B) with slightly different conformations, and one ethanol mol-ecule of crystallization. Intra-molecular C-H⋯O and O-H⋯O hydrogen bonds generate six- and eight-membered rings, producing S(6) and S(8) ring motifs, respectively. In mol-ecule A, one of the benzene rings is disordered over two positions, with site-occupancy factors of 0.542 (11) and 0.458 (11). The dihedral angles between the central benzene ring and the two outer benzene rings are 73.88 (9) and 82.6 (2)/88.9 (2)° in mol-ecule A, and 80.81 (8) and 79.38 (8)° in mol-ecule B. In the crystal structure, mol-ecules form infinite one-dimensional chains in the (101) plane. The crystal structure is stabilized by inter-molecular O-H⋯N, N-H⋯N, N-H⋯O and C-H⋯O hydrogen bonds, weak C-H⋯π and π-π [centroid-centroid = 3.5496 (1) Å] inter-actions.

| S-EPMC2967978 | biostudies-literature

3-Benzamido-1-benzoyl-1H-pyrrol-2(5H)-one.

Project description:In the title compound, C(18)H(14)N(2)O(3), one of the phenyl rings is almost coplanar with the pyrrole ring [dihedral angle = 2.56?(14)°], whereas the other one is tilted by 63.01?(6)° with respect to the pyrrole ring. Since the NH group is shielded from possible acceptors, this group is not involved in hydrogen bonding.

| S-EPMC2983491 | biostudies-literature

Ethyl 2-(bromo-meth-yl)-5-meth-oxy-1-phenyl-sulfonyl-1H-indole-3-carboxyl-ate.

Project description:In the title compound, C(19)H(18)BrNO(5)S, the plane of the phenyl ring forms a dihedral angle of 76.99 (6)° with the indole ring system. The Br atom is disordered over two positions, with site-occupancy factors of 0.833 (14) and 0.167 (14). The mol-ecular structure is stabilized by weak intra-molecular C-H⋯O inter-actions and the crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions.

| S-EPMC2960959 | biostudies-literature

Diethyl (1-hydr-oxy-1-phenyl-ethyl)phospho-nate.

Project description:The title compound, C(12)H(19)O(4)P, has a distorted tetra-hedral geometry around the P atom. The molecules form dimers with R(2) (2)(10) ring motifs due to inter-molecular O-H?O hydrogen bonds. The double-bonded O atom of the phospho-nate group behaves as an acceptor and the hydr-oxy group acts as a donor. Both of the ethyl groups are disordered with occupancies of 0.55:0.45 and 0.725:0.275.

| S-EPMC2969021 | biostudies-literature

5-Hydr-oxy-7-meth-oxy-4H-chromen-4-one.

Project description:The mol-ecular conformation of the title compound, C(10)H(8)O(4), isolated from Laretia acualis, is stabilized by a strong intra-molecular hydrogen bond between the hydroxyl and carbonyl groups. The crystal packing shows ?-? stacking inter-actions. The chromene (4H-1-benzopyran-4-one) unit is essentially planar.

| S-EPMC2915337 | biostudies-literature

3-[(R)-3,3-Dichloro-2-hydroxy-prop-yl]-8-hydr-oxy-6-meth-oxy-1H-isochromen-1-one.

Project description:The title compound, C(13)H(12)Cl(2)O(5), is an isocoumarin compound which has been isolated from the ethyl acetate extract of the fermentation broth of actinomycete Streptomyces sp. (V(4)) from the South China Sea. There are intra- and inter-molecular hydrogen bonds and halogen bonds [Cl?Cl = 3.434?(2)?Å; C-Cl?Cl = 121.6°]. The intermolecular O-H?O hydrogen bonds link mol-ecules into chains along the b axis.

| S-EPMC2960720 | biostudies-literature

1,5-Bis[(2-meth-oxy-eth-oxy)meth-yl]-1,5-naphthyridine-4,8(1H,5H)-dione.

Project description:The complete mol-ecule of the title compound, C(16)H(22)N(2)O(6), is generated by crystallographic inversion symmetry. The conformation of the N-C-O-C fragment of the side chain is approximately gauche [torsion angle = -74.84 (17)°]. In the crystal, weak C-H⋯O inter-actions link the mol-ecules.

| S-EPMC3274977 | biostudies-literature

9-Meth-oxy-5-phenyl-sulfonyl-5H-benzo[b]carbazole.

Project description:In the title compound, C(23)H(17)NO(3)S, the mean plane of the benzo[b]carbazole ring system makes a dihedral angle of 77.17?(4)° with the phenyl ring. The S atom is in a distorted tetra-hedral configuration. There are three intra-molecular C-H?O inter-actions forming five- and six-membered rings with graph-set motifs S(5) and S(6), respectively.

| S-EPMC2960649 | 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