Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Ethyl 1-benzyl-4-hydr-oxy-2-methyl-5-oxopyrrolidine-3-carboxyl-ate.

ABSTRACT: In the title oxopyrrolidine, C(15)H(19)NO(4), the five-membered pyrrolidine ring is in a twist conformation and its mean plane makes an angle of 89.2 (3)° with the phenyl ring. In the crystal, mol-ecules pack as dimers via strong O-H⋯O [R(2) (2)(10)] inter-actions cross-linked by weaker C-H⋯O and C-H⋯π inter-actions. Full synthetic and spectroscopic details are given for the title compound and related dicarboxyl-ates.

SUBMITTER: Gainsford GJ

PROVIDER: S-EPMC2983917 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

Methyl 2-ethyl-4-hydr-oxy-2H-1,2-benzo-thia-zine-3-carboxyl-ate 1,1-dioxide.

Project description:In the title compound, C(12)H(13)NO(5)S, the thia-zine ring adopts a half chair conformation and an intra-molecular O-H?O hydrogen bond generates an S(6) ring. In the crystal, the mol-ecules are linked by C-H?O inter-actions, leading to zigzag chains along the b axis.

| S-EPMC2979064 | biostudies-literature

Ethyl 4-hydr-oxy-9-tosyl-9H-carbazole-3-carboxyl-ate.

Project description:In the title compound, C(22)H(19)NO(5)S, the carbazole skeleton is nearly planar [maximum deviation = 0.043?(1)?Å] with the pyrrole ring oriented at dihedral angles of 2.32?(6) and 1.77?(6)° with respect to the adjacent benzene rings. The dihedral angle between the benzene ring of the tosyl group and the carbazole skeleton is 82.25?(5)°. Intra-molecular O-H?O hydrogen bonding results in the formation of a planar six-membered ring, which is oriented at a dihedral angle of 3.06?(4)° with respect to the adjacent carbazole skeleton. In the crystal structure, weak inter-molecular C-H?O inter-actions link the mol-ecules into infinite chains and ?-? contacts between the benzene rings and between the pyrrole and benzene rings [centroid-centroid distances = 3.374?(1) and 3.730?(1)?Å, respectively] may further stabilize the structure. A weak C-H?? inter-action is also present.

| S-EPMC2969395 | biostudies-literature

(E)-Methyl N'-(2-hydr-oxy-3-methoxy-benzyl-idene)hydrazinecarboxyl-ate.

Project description:The title compound, C(10)H(12)N(2)O(4), adopts a trans configuration with respect to the C=N double bond. The non-H atoms of the mol-ecule are essentially coplanar, with a maximum deviation of 0.015?(2)?Å. An intra-molecular O-H?N inter-action is observed. In the crystal structure, the mol-ecules are linked into a two-dimensional network parallel to the ac plane by N-H?O hydrogen bonds involving the meth-oxy O atom and by two C-H?O hydrogen bonds involving the carbonyl O atom. In addition, an intermolecular C-H?? inter-action is observed.

| S-EPMC2969457 | biostudies-literature

Methyl 2-[(E)-3-hydr-oxy-4-methoxy-benzyl-idene]hydrazinecarboxyl-ate.

Project description:The title compound, C(10)H(12)N(2)O(4), adopts a trans configuration with respect to the C=N bond. The hydrazinecarboxyl-ate group is twisted from the benzene ring by 6.62?(5)° and an intramolecular O-H?O hydrogen bond occurs. In the crystal structure, mol-ecules are linked into a two-dimensional network parallel to (100) by O-H?O, N-H?O and C-H?O hydrogen bonds. In addition, weak C-H?? inter-actions are observed.

| S-EPMC2969549 | biostudies-literature

Methyl N'-[(E)-4-hydr-oxy-3-methoxy-benzyl-idene]hydrazinecarboxyl-ate.

Project description:The mol-ecule of the title compound, C(10)H(12)N(2)O(4), adopts a trans configuration with respect to the C=N double bond. The dihedral angle between the benzene ring and the hydrazinecarboxyl-ate mean plane is 36.54 (6)°. The mol-ecules are linked into a two-dimensional network by inter-molecular O-H⋯O, N-H⋯O and O-H⋯N hydrogen bonds, and by aromatic π-π stacking inter-actions [ring-centroid separation 3.7689 (9) Å].

| S-EPMC2962030 | biostudies-literature

Methyl 4-hydr-oxy-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide.

Project description:The asymmetric unit of the title compound, C(10)H(9)NO(5)S, contains two independent mol-ecules. The heterocyclic thia-zine rings in both mol-ecules adopt half-chair conformations, with the S atoms in each mol-ecule displaced by 0.455?(3) and 0.539?(3)?Å and the N atoms displaced in the opposite direction by 0.214?(3) and 0.203?(3)?Å, from the planes defined by the remaining ring atoms. The crystal structure is stabilized by O-H?O, N-H?O and C-H?O hydrogen bonds involving both inter- and intra-molecular inter-actions.

| S-EPMC2959412 | biostudies-literature

Ethyl 1-benzyl-5-{[(isopropyl-amino)(3-nitro-phen-oxy)methyl-idene]amino}-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(22)H(24)N(6)O(5), the triazole ring is essentially planar with a maximum deviation of 0.005?(2)?Å and forms dihedral angles of 79.78?(11) and 86.22?(11)° with the phenyl and benzene rings, respectively. In the crystal, mol-ecules are linked by inter-molecular N-H?N, C-H?O and C-H?? inter-actions into a three-dimensional network.

| S-EPMC3011645 | biostudies-literature

Ethyl 6-[4-(dimethyl-amino)phen-yl]-4-hydr-oxy-2-oxo-4-(trifluoro-methyl)-hexa-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(16)H(20)F(3)N(3)O(4), was prepared by reaction of 4-(dimethyl-amino)benzaldehyde, ethyl 4,4,4-trifluoro-3-oxo-butanoate and urea. In the title mol-ecule, the pyrimidine ring adopts a half-chair conformation and there is an intra-molecular hydrogen bond (O-H?O). The crystal structure is stabilized by two types inter-molecular hydrogen bonds (N-H?O and N-H?N).

| S-EPMC2979242 | biostudies-literature

Ethyl 5-meth-oxy-2-trifluoro-methyl-1H-indole-3-carboxyl-ate.

Project description:The title compound, C13H12F3NO3, is almost planar if one excludes the F atoms of the -CF3 group [maximum deviation for the other hetero atoms = 0.069?(1)?Å], and the dihedral angle between the pyrrole and benzene ring of the indole system is 2.54?(8)°. In the crystal, mol-ecules are linked by N-H?O hydrogen bonds, forming chains propagating along the a-axis direction. These chains are linked via C-H?O and C-H?F hydrogen bonds, forming a three-dimensional network.

| S-EPMC3588460 | biostudies-literature

Ethyl 4-acetamido-3-acet-oxy-2-benzyl-3-methyl-butano-ate.

Project description:The crystal structure of the title compound, C(18)H(25)NO(5), is stabilized by inter-molecular N-H⋯O hydrogen bonds, which form inversion dimers. The ethyl group is disordered over two positions in a 0.651 (12):0.349 (12) ratio.

| S-EPMC3239054 | 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