Browse
Submit Data
Databases
API
Help

Dataset Information

14 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(4S)-Benzyl 4-isopropyl-5-oxo-1,3-oxazolidine-3-carboxyl-ate.

ABSTRACT: In the crystal structure of the title compound, C(14)H(17)NO(4), obtained by the reaction of N-benzoxycarbonyl-l-valine, paraformaldehyde and 4-methyl-benzene-sulfonic acid, mol-ecules are linked by C-H?O hydrogen bonds, generating linear chains parallel to the a axis. C-H?? inter-actions of stacked benzene rings also provide stability for the crystal structure.

SUBMITTER: Wu JB

PROVIDER: S-EPMC2961013 | biostudies-literature | 2008 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(4S)-Benzyl 4-isopropyl-5-oxo-1,3-oxazolidine-3-carboxyl-ate.

Wu Jian-Bin JB Lin Kan K Guo Jian-Nan JN Tang Guo G Zhao Yu-Fen YF

Acta crystallographica. Section E, Structure reports online 20080312 Pt 4

In the crystal structure of the title compound, C(14)H(17)NO(4), obtained by the reaction of N-benzoxycarbonyl-l-valine, paraformaldehyde and 4-methyl-benzene-sulfonic acid, mol-ecules are linked by C-H⋯O hydrogen bonds, generating linear chains parallel to the a axis. C-H⋯π inter-actions of stacked benzene rings also provide stability for the crystal structure. ...[more]

PMID: 21202077

Similar Datasets

(4S)-4-Benzyl-N-{[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]sulfon-yl}-2-oxo-1,3-oxazolidine-3-carboxamide.

Project description:The title compound, C(21)H(21)N(3)O(7)S, contains an oxazolidinone ring and a sulfonamide group, both characteristic for biologically and pharrmaceutically active compounds. Both stereogenic centres reveal an S absolute configuration. The two oxazolidinone rings are in an envelope conformation with the methyl-ene carbon flap atoms deviating by 0.428?(1) and 0.364?(2)?Å from the best least-square planes formed by the four other ring atoms. An intra-molecular N-H?O hydrogen bond contributes to the folded conformation of the mol-ecule. In the crystal, weak inter-molecular C-H?O inter-actions connect the mol-ecules into helices along the the twofold screw axes.

| S-EPMC3007004 | biostudies-literature

(4S)-(-)-4-Benzyl-2,2-dimethyl-3-o-toluoyl-1,3-oxazolidine.

Project description:The absolute configuration of the title compound, C(20)H(23)NO(2), has been confirmed as 4S. The benzyl residue and H atom at the asymmetric C-atom centre occupy pseudo-axial and bis-ectional positions, respectively. The oxazolidine ring adopts an envelope conformation. In the crystal structure, the mol-ecular packing is stabilized by non-classical C-H?O hydrogen bonds.

| S-EPMC3009175 | biostudies-literature

Isopropyl 3-oxo-2,3-dihydro-1,2-benzothia-zole-2-carboxyl-ate.

Project description:The title compound, C(11)H(11)NO(3)S, was synthesized by the reaction of benzo[d]isothia-zol-3(2H)-one with isopropanol in toluene. The benzoisothia-zolone ring system is essentially planar, with a mean deviation of 0.018?(2)?Å from the least-squares plane defined by the nine constituent atoms. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC3200666 | biostudies-literature

tert-Butyl 4-isopropyl-2-oxo-6-phenyl-3,4-dihydro-2H-pyran-3-carboxyl-ate.

Project description:In the title compound, C(19)H(24)O(4), the six-membered lactone ring adopts an envelope conformation with the tert-butoxy-carbonyl and isopropyl substituents in axial positions, and the phenyl group in an equatorial position. In the crystal structure, weak inter-molecular C-H?O hydrogen bonds link the mol-ecules into centrosymmetric dimers.

| S-EPMC2979271 | biostudies-literature

Isopropyl 3-phenyl-isoxazole-5-carboxyl-ate.

Project description:In the title compound, C13H13NO3, the isoxazole ring is approximately coplanar with the phenyl ring, the dihedral angle between their planes being 7.37?(19)°. In the crystal, centrosymmetrically related mol-ecules are linked into dimers by pairs of C-H?O hydrogen bonds, generating a ring of graph-set motif R 2 (2)(10).

| S-EPMC3648265 | biostudies-literature

Methyl 5-hy-droxy-3-phenyl-1,2-oxazolidine-5-carboxyl-ate.

Project description:In the title compound, C(11)H(13)NO(4), the isoxazolidine ring has an envelope conformation with the O atom as the flap. In the crystal, mol-ecules are liked via N-H?O and bifurcated O-H?(O,N) hydrogen bonds forming chains propagating along [010]. There are also C-H?O inter-actions present.

| S-EPMC3344639 | biostudies-literature

Crystal structure and DFT study of benzyl 1-benzyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.

Project description:In the title quinoline derivative, C24H19NO3, the two benzyl rings are inclined to the quinoline ring mean plane by 74.09?(8) and 89.43?(7)°, and to each other by 63.97?(10)°. The carboxyl-ate group is twisted from the quinoline ring mean plane by 32.2?(2)°. There is a short intra-molecular C-H?O contact forming an S(6) ring motif. In the crystal, mol-ecules are linked by bifurcated C-H,H?O hydrogen bonds, forming layers parallel to the ac plane. The layers are linked by C-H?? inter-actions, forming a supra-molecular three-dimensional structure.

| S-EPMC6659339 | biostudies-literature

Ethyl 2-(2-acetoxy-benzyl-idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title mol-ecule, C(25)H(22)N(2)O(5)S, the atoms of the thia-zolopyrimidine ring system, with the exception of the phenyl-bearing C atom [deviation = 0.177?(2)?Å], are essentially planar [r.m.s deviation = 0.100?(2) °] and the mean plane of these atoms forms dihedral angles of 89.86?(10) and 7.97?(8)° with the phenyl and benzene rings, respectively. In the crystal, co-operative C-H?O and C-H?? inter-actions lead to a supra-molecular chain along the a axis. These chains are connected via ?-? inter-actions [centroid-centroid = 3.7523?(13)?Å].

| S-EPMC2983806 | biostudies-literature

Crystal structure of benzyl 3-oxo-2-oxa-5-aza-bicyclo-[2.2.1]heptane-5-carboxyl-ate.

Project description:The title compound, C13H13NO4 (also known as N-benzyl-oxycarbonyl-4-hy-droxy-l-proline lactone), crystallizes with two mol-ecules in the asymmetric unit. They have slightly different conformations: the fused ring systems almost overlap, but different C-O-C-C torsion angles for the central chains of -155.5 (2) and -178.6 (2)° lead to different twists for the terminal benzene ring. In the crystal, the mol-ecules are linked by C-H⋯O inter-actions, generating a three-dimensional network. The absolute structure was established based on an unchanging chiral centre in the synthesis.

| S-EPMC4518953 | biostudies-literature

Ethyl (2Z)-2-(3-methoxy-benzyl-idene)-7-methyl-3-oxo-5-phenyl-2,3-dihydro-5H-1,3-thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C(24)H(22)N(2)O(4)S, the central pyrimidine ring is significantly puckered, assuming a conformation inter-mediate between a boat and a screw boat. The nearly planar thia-zole ring (r.m.s. deviation = 0.0258?Å) is fused with the pyriamidine ring, making a dihedral angle of 9.83?(7)°. The carboxyl group is in an extended conformation with an anti-periplanar orientation with respect to the dihydropyrimidine ring. The benzene ring linked at the chiral C atom is perpendicular to the pyrimidine ring [dihedral angle = 85.21?(8)°] whereas the phenyl ring is nearly coplanar, making a dihedral angle of 13.20?(8)°. An intra-molecular C-H?S hydrogen bond is observed. The crystal packing is influenced by weak inter-molecular C-H?? inter-actions and ?-? stacking between the thia-zole and phenyl rings [centroid-centroid distance = 3.9656?(10)?Å], which stack the mol-ecules along the c axis.

| S-EPMC2983585 | 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