Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Ye J

PROVIDER: S-EPMC3344639 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Methyl 4-hy-droxy-2-isopropyl-1,1-dioxo-2H-1,2-benzothia-zine-3-carboxyl-ate.

Project description:In the crystal structure of the title mol-ecule, C(13)H(15)NO(5)S, the S and N atoms of the thia-zine ring exihibit the maximum deviations from the least-squares plane of 0.3008?(6) and 0.3280?(7)?Å, respectively. The ring therefore adopts a half chair conformation. The thia-zine ring is twisted by an angle of 13.29?(7)° with respect to the aromatic ring. The isopropyl substituent is oriented at a dihedral angle of 53.2?(12)° with respect to the thia-zine ring. An intra-molecular O-H?O hydrogen bond occurs. Inter-molecular hydrogen bonding is observed in the crystal structure.

| S-EPMC3152111 | biostudies-literature

Methyl 2-butyl-4-hy-droxy-1,1-dioxo-2H-1,2-benzothia-zine-3-carboxyl-ate.

Project description:In the title compound, C(14)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation. The mol-ecule exhibits an intra-molecular O-H?O hydrogen bond, which forms a six-membered S(6) ring motif. The planes of the benzene and thia-zine rings are inclined at a dihedral angle of 15.30?(12)°.

| S-EPMC3379260 | biostudies-literature

rac-Ethyl 6-hy-droxy-6-methyl-3-oxo-4-phenyl-1,3,4,5,6,7-hexa-hydro-benzo[c][1,2]oxazole-5-carboxyl-ate.

Project description:In the title compound, C(17)H(19)NO(5), the cyclo-hexene ring is in a half-chair conformation and the isoxazole ring in an envelope conformation with the N atom as the flap. The C atoms in the 4- and 6-positions are of the same absolute configuration, whereas the C atom in the 5-position is of the opposite configuration, i.e. (4S*,5R*,6S*). The methyl fragment of the eth-oxy-carbonyl group at position 5 is disordered over two sets of sites in a 0.60:0.40 ratio. The crystal packing displays inter-molecular N-H?O and O-H?O hydrogen bonds.

| S-EPMC3247417 | biostudies-literature

Ethyl 4-hy-droxy-1-methyl-5-oxo-2-phenyl-pyrrolidine-3-carboxyl-ate 1.25-hydrate.

Project description:The asymmetric unit of the title compound, C(14)H(17)NO(4)·1.25H(2)O, consists of four substituted pyrrolidone mol-ecules (two pairs of enanti-omers) and five water mol-ecules. The five-membered rings each have an envelope conformation, with the C atom bonded to the ester group as the flap. The mean planes of the five-membered rings of the four pyrrolidone mol-ecules make dihedral angles of 60.87 (5), 64.45 (5), 62.03 (5) and 65.79 (5)° with respect to the phenyl rings. In the crystal, the pyrrolidone and water mol-ecules are connected through O-H⋯O hydrogen bonds, forming a layer parallel to the ab plane. The two-dimensional network is further stabilized by inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC3569816 | biostudies-literature

Methyl 4-hy-droxy-2-meth-oxy-carbonyl-methyl-1,1-dioxo-1,2-dihydro-1λ,2-benzothia-zine-3-carboxyl-ate.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(13)H(13)NO(7)S, which have almost identical geometries. The thia-zine ring adopts a sofa conformation in both mol-ecules and the mol-ecular conformations are stabilized by intramolecular O-H⋯O hydrogen bonds. Inter-molecular C-H⋯O hydrogen bonds stabilize the crystal packing.

| S-EPMC3200958 | biostudies-literature

Di-tert-butyl 1-[2-hy-droxy-3-(methyl-sulfan-yl)prop-yl]hydrazine-1,2-di-carboxyl-ate.

Project description:The title compound, C14H28N2O5S, was synthesized by the reaction of 2-[(methyl-sulfan-yl)meth-yl]oxirane with di-tert-butyl oxalate in hydrazine hydrate. In the crystal, mol-ecules are linked by N-H?O and O-H?O hydrogen bonds into supra-molecular chains propagating along the b-axis direction.

| S-EPMC4158484 | biostudies-literature

2-Amino-5-methyl-pyridinium 3-hy-droxy-pyridine-2-carboxyl-ate.

Project description:In the 3-hy-droxy-picolinate anion of the title salt, C6H9N2 (+)·C6H4NO3 (-), an intra-molecular O-H⋯O hydrogen bond with an S(6) graph-set motif is formed, so that the anion is essentially planar, with a dihedral angle of 9.55 (9)° between the pyridine ring and the carboxyl-ate group. In the crystal, the cations and anions are linked via N-H⋯O hydrogen bonds, forming a centrosymmetric 2 + 2 aggregate with R 2 (2)(8) and R 4 (2)(8) ring motifs. The crystal structure also features N-H⋯N and weak C-H⋯π inter-actions.

| S-EPMC3770389 | biostudies-literature

Methyl 4-hy-droxy-1,1-dioxo-2-(2-phenyl-eth-yl)-2H-1λ,2-benzothia-zine-3-carboxyl-ate.

Project description:In the title compound, C(18)H(17)NO(5)S, the thia-zine ring adopts a half-chair conformation and the dihedral angle between the aromatic rings is 79.41 (6)°. An intra-molecular O-H⋯O hydrogen bond generates an S(6) ring. In the crystal, mol-ecules are linked by weak C-H⋯O inter-actions resulting in infinite sheets along the b and c axes.

| S-EPMC3239077 | biostudies-literature

[6-(Hy-droxy-meth-yl)pyridin-2-yl]methyl ferrocene-1-carboxyl-ate.

Project description:The crystal structure of the title ferrocene derivative, [Fe(C(5)H(5))(C(13)H(12)NO(3))], shows strong inter-molecular O-H?N hydrogen bonds between the alcohol function and the pyridine group of a neighbouring mol-ecule, while the pyridine function forms another hydrogen bond with the alcohol function of another neighbouring mol-ecule, resulting in the formation of chains along the a-axis direction.

| S-EPMC3247539 | biostudies-literature

Ethyl 1-(2-hy-droxy-eth-yl)-2-phenyl-1H-benzimidazole-5-carboxyl-ate.

Project description:There are two mol-ecules in the asymmetric unit of the title compound, C(18)H(18)N(2)O(3). In each one, the benzimidazole ring system is essentially planar, with maximum deviations of 0.027?(1) and 0.032?(1)Å, and makes dihedral angles of 38.64?(6) and 41.48?(6)°, respectively, with the attached benzene rings. An intra-molecular C-H?O hydrogen bond is observed in each mol-ecule. The two independent mol-ecules are connected into a dimer by two inter-molecular O-H?N hydrogen bonds. In the crystal, mol-ecules form a two-dimensional layers parallel to (012) via weak inter-molecular C-H?O hydrogen bonds. In addition, weak ?-? stacking inter-actions are observed with centroid-centroid distances of 3.5244?(12) and 3.6189?(12)?Å.

| S-EPMC3006730 | 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