Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2S,3R)-2-[(4-Ethyl-2,3-dioxopiperazin-1-yl)carbonyl-amino]-3-hydroxy-butyric acid monohydrate.

ABSTRACT: In the title compound, C(11)H(17)N(3)O(6)·H(2)O, an important building block of the medicine cefbuperazone sodium, the piperazine ring adopts a screw-boat conformation. Inter-molecular O-H?O and intra-molecular N-H?O hydrogen bonds are observed. The water mol-ecule participates as both donor and acceptor in this framework.

SUBMITTER: Ji CX

PROVIDER: S-EPMC2961655 | biostudies-literature | 2008 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2S,3R)-2-[(4-Ethyl-2,3-dioxopiperazin-1-yl)carbonyl-amino]-3-hydroxy-butyric acid monohydrate.

Ji Chun-Xiang CX Cui Yong-Tao YT Yang Dong-Ling DL Guo Cheng C

Acta crystallographica. Section E, Structure reports online 20080619 Pt 7

In the title compound, C(11)H(17)N(3)O(6)·H(2)O, an important building block of the medicine cefbuperazone sodium, the piperazine ring adopts a screw-boat conformation. Inter-molecular O-H⋯O and intra-molecular N-H⋯O hydrogen bonds are observed. The water mol-ecule participates as both donor and acceptor in this framework. ...[more]

PMID: 21202922

Similar Datasets

Crystal structure of 2-amino-4-methyl-pyridin-1-ium (2R,3R)-3-carb-oxy-2,3-di-hydroxy-propano-ate monohydrate.

Project description:The title mol-ecular salt, C6H9N2 (+)·C4H5O6 (-)·H2O, crystallized with two 2-amino-4-methyl-pyridin-1-ium cations, two l-(+)-tartaric acid monoanions [systematic name: (2R,3R)-3-carb-oxy-2,3-di-hydroxy-propano-ate] and two water mol-ecules in the asymmetric unit. In the crystal, the cations, anions and water mol-ecules are linked via a number of O-H?O and N-H?O hydrogen bonds, and a C-H?O hydrogen bond, forming a three-dimensional structure.

| S-EPMC4186070 | biostudies-literature

(S)-1-Hydroxy-propan-2-aminium (2R,3R)-3-carb-oxy-2,3-dihydroxy-propanoate monohydrate.

Project description:The chiral title compound, C(4)H(10)NO(+)·C(4)H(5)O(6) (-)·H(2)O, is a hydrated mol-ecular salt in which the tartaric acid has transferred one proton to the (S)-2-amino-propan-1-ol mol-ecule. The crystal structure is stabilized by a three-dimensional network of N-H⋯O and O-H⋯O hydrogen bonds. The absolute configuration was assigned on the basis of the starting materials.

| S-EPMC2960284 | biostudies-literature

5-{(2S,3R,4S,5S,6R)-3,4-Dihydr-oxy-6-hydroxy-meth-yl-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydr-oxy-6-methyl-tetra-hydro-pyran-2-yloxy]tetra-hydro-pyran-2-yloxy}--7-hydr-oxy-2-(4-hydroxy-phen-yl)chromen-4-one monohydrate.

Project description:In the title compound, C(27)H(30)O(14)·H(2)O, the hydroxy-phenyl ring makes a dihedral angle of 20.05?(11)° with the chromenone ring system. The crystal structure is stabilized by intra- and inter-molecular O-H?O hydrogen bonds. The absolute configuration was assigned on the basis of an analagous structure.

| S-EPMC2959284 | biostudies-literature

2-(3-{(3R,4R)-4-Methyl-3-[meth-yl(7H-pyrrolo-[2,3-d]pyrimidin-4-yl)amino]-piperidin-1-yl}oxetan-3-yl)aceto-nitrile monohydrate.

Project description:In the title compound, C18H24N6O·H2O, the piperidine ring adopts a chair conformation with an N-C-C-C torsion angle of 39.5 (5)° between the cis-related substituents. The pyrrole N-H group forms a water-mediated inter-molecular hydrogen bond to one of the N atoms of the annelated pyrimidine ring. The water mol-ecule connects two organic mol-ecules and is disorderd over two positions (occupancies of 0.48 and 0.52). The crystal packing shows zigzag chains of alternating organic and water mol-ecules running parallel to the a axis.

| S-EPMC3998552 | biostudies-literature

(2S,3R,4R,5R)-3,4-Dihydr-oxy-5-(hydroxy-meth-yl)pyrrolidine-2-carboxylic acid [(2S,3R,4R,5R)-3,4-dihydr-oxy-5-(hydroxy-meth-yl)proline].

Project description:The crystal structure of the title compound, C(6)H(11)NO(5), establishes the relative configuration at the four stereogenic centres; the absolute configuration is determined by the use of d-glucuronolactone as the starting material for the synthesis. Mol-ecules are linked by inter-molecular O-H?O and N-H?O hydrogen bonds into a three-dimensional network, with each mol-ecule acting as a donor and acceptor for five hydrogen bonds.

| S-EPMC2970405 | biostudies-other

Bis[4-(2-hydroxy-ethyl-amino)phen-yl] sulfone.

Project description:The title compound, C(16)H(20)N(2)O(4)S, exhibits a V-shape structure with a dihedral angle of 77.5?(11)° formed by the two benzenel rings. The mol-ecular packing is stabilized by intra-molecular and inter-molecular hydrogen bonds as well as ?-? [3.738?(3)?Å] and C-H?? inter-actions.

| S-EPMC2915238 | biostudies-literature

2-Amino-9-[(1S,3R,4S)-4-hydr-oxy-3-hydroxy-methyl-2-methyl-enecyclo-pent-yl]-1,9-dihydro-6H-purin-6-one monohydrate.

Project description:In the crystal of the title compound, C(12)H(15)N(5)O(3)·H(2)O, the component species are linked by N-H⋯N, N-H⋯O, O-H⋯N and O-H⋯O hydrogen bonds, forming a three-dimesnional network.

| S-EPMC2969881 | biostudies-literature

{1,5,9-Tris[(2S)-2-hydroxy-prop-yl]-1,5,9-triaza-cyclo-dodeca-ne}zinc(II) dinitrate monohydrate.

Project description:In the title compound, [Zn(C(18)H(39)N(3)O(3))](NO(3))(2)·H(2)O, the coordination geometry around the central Zn(II) atom is distorted octa-hedral. The hydroxyl groups in the macrocyclic ligand and water mol-ecules are engaged in O-H?O hydrogen bonding, which forms two-dimensional corrugated sheets comprising 34-membered rings. Neighbouring sheets are connected by C-H?O inter-actions.

| S-EPMC2983634 | biostudies-literature

(1S,2S,3R,4S,5R,7S,8S,10R,13S)-2-Debenzoyl-10-deacetyl-2-(3-fluoro-benzo-yl)-7,10-bis-(2,2,2-trichloro-eth-oxy-carbon-yl)baccatin III ethyl acetate monosolvate monohydrate.

Project description:In the title compound, C(35)H(37)Cl(6)FO(14)·C(4)H(8)O(2)·H(2)O, the absolute configurations (1S,2S,3R,4S,5R,7S,8S,10R,13S) for the nine chiral centres of the mol-ecule has been determined. In the crystal, mol-ecules are linked by O-H⋯O and O-H⋯Cl hydrogen bonds.

| S-EPMC3051954 | biostudies-literature

N-{3-[Bis(2-hydroxy-ethyl)amino-meth-yl]-5-nitro-phen-yl}benzamide.

Project description:The title compound, C(18)H(21)N(3)O(5), was prepared by the reaction of 3-benzamido-5-nitro-benzyl methane-sulfonate with diethano-lamine and is an inter-mediate in the synthesis of DNA minor-groove-binding polybenzamide agents capable of being conjugated to additional biologically active species. The asymmetric unit contains two independent mol-ecules, which differ only in the orientations of the hydroxy-ethyl groups. In the crystal structure, inter-molecular N-H?O and O-H?O hydrogen bonds link mol-ecules into one-dimensional chains.

| S-EPMC2961623 | 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