Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-Aza-niumyl-cyclo-butane-1-carboxyl-ate monohydrate.

ABSTRACT: In the title compound, C5H9NO2·H2O, the amino acid is in the usual zwitterionic form involving the α-carboxyl-ate group. The cyclo-butane backbone of the amino acid is disordered over two conformations, with occupancies of 0.882 (7) and 0.118 (7). In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the zwitterions [with the water molecule involved as both acceptor (with the NH3 (+)) and donor (through a single carboxylate O from two different aminocyclobutane carb-oxylate moities)], resulting in a two-dimensional layered structure lying parallel to (100).

SUBMITTER: Butcher RJ

PROVIDER: S-EPMC3998359 | biostudies-literature | 2014 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-Aza-niumyl-cyclo-butane-1-carboxyl-ate monohydrate.

Butcher Ray J RJ Brewer Greg G Burton Aaron S AS Burton Aaron S AS Dworkin Jason P JP

Acta crystallographica. Section E, Structure reports online 20140129 Pt 2

In the title compound, C5H9NO2·H2O, the amino acid is in the usual zwitterionic form involving the α-carboxyl-ate group. The cyclo-butane backbone of the amino acid is disordered over two conformations, with occupancies of 0.882 (7) and 0.118 (7). In the crystal, N-H⋯O and O-H⋯O hydrogen bonds link the zwitterions [with the water molecule involved as both acceptor (with the NH3 (+)) and donor (through a single carboxylate O from two different aminocyclobutane carb-oxylate moities)], resulting in ...[more]

PMID: 24764920

Similar Datasets

Butane-1,4-diammonium bis-(pyridine-2-carboxyl-ate) monohydrate.

Project description:The asymmetric unit of the title compound, C(4)H(14)N(2) (2+)·2C(6)H(4)NO(2) (-)·H(2)O, consists of half of a doubly protonated tetra-methyl-enediammonium dication, a pyridine-2-carboxyl-ate anion and half of a solvent water mol-ecule; the dication is located on a centre of inversion and a twofold rotation axis passes through the O atom of the water mol-ecule. The carboxyl-ate group of the anion appears to be delocalized on the basis of the C-O bond lengths. In the crystal structure, the components are linked by inter-molecular N-H⋯O, N-H⋯N and O-H⋯O hydrogen bonds.

| S-EPMC2970077 | biostudies-literature

2-Imi-niumyl-1,3-diazepane-4-carboxyl-ate.

Project description:The title compound, C(6)H(11)N(3)O(2), is a cyclized derivative of l-arginine and the mol-ecule is a zwitterion with the positive and negative charge residing in the guanidinium and carboxyl-ate groups, respectively. The conformation of 1,3-diazepane ring is close to a twisted chair. One intra-molecular and three inter-molecular N-H⋯O hydrogen bonds stabilize the mol-ecular conformation and the crystal structure, respectively.

| S-EPMC3050370 | biostudies-literature

Racemic methyl 3,10-dioxa-2-aza-tri-cyclo-[6.2.1.0]undecane-4-carboxyl-ate.

Project description:The structure of the racemic title compound, C(10)H(15)NO(4), consists of a tricyclic skeleton comprising a six-membered piperidine ring and five-membered isoxazolidine and tetra-hydro-furan rings. The piperidine ring adopts a distorted chair conformation, while the isoxazolidine and tetra-hydro-furan rings have envelope conformations.

| S-EPMC3089240 | biostudies-literature

N,N-Dimethylpyridin-4-aminium 1-phenyl-cyclo-pentane-1-carboxyl-ate monohydrate.

Project description:The cation of the title salt, C(7)H(11)N(2) (+)·C(12)H(13)O(2) (-)·H(2)O, is planar (r.m.s. deviation = 0.0184?Å). In the crystal, the cation, anion and water mol-ecule are linked by O-H?O and N-H?O hydrogen bonds, forming a chain running along the a axis.

| S-EPMC3089254 | biostudies-literature

7-[(7S)-7-Aza-niumyl-5-aza-spiro-[2.4]hept-5-yl]-8-chloro-6-fluoro-1-[(1S,2R)-2-fluoro-cyclo-prop-yl]-4-oxo-1,4-dihydroquinoline-3-carboxyl-ate methanol monosolvate.

Project description:Sitafloxacin is a newly developed fluoro-quinolone anti-bacterial drug. The crystal studied, C(19)H(18)ClF(2)N(3)O(3)·CH(3)OH, consists of one mol-ecule of sitafloxacin and one methanol solvent mol-ecule. The mol-ecule of sitafloxacin is a zwitterion with a protonated primary amine group and a deprotonated carboxylate group. The cyclopropane ring and the CO(2) group make dihedral angles of 79.5 (3) and 35.4 (4)°, respectively, with the fused ring system. The supra-molecular structure is defined by N-H⋯O and O-H⋯O hydrogen bonds.

| S-EPMC3435823 | biostudies-literature

catena-Poly[[[dibromidocadmium]-μ(2)-1,1'-(butane-1,4-di-yl)bis-(pyridinium-4-carboxyl-ate)] monohydrate].

Project description:In the title compound, {[CdBr(2)(C(16)H(16)N(2)O(4))]·H(2)O}(n), the Cd(II) ion is six-coordinated by a Br(2)O(4) donor set, with four O atoms from two bridging 1,1'-(butane-1,4-di-yl)bis-(pyridinium-4-carboxyl-ate) ligands. The ligands link the Cd(II) ions into a zigzag chain extending along [0[Formula: see text]1]. O-H⋯O and O-H⋯Br hydrogen bonds involving the uncoordinated water mol-ecules connect the chains.

| S-EPMC3120531 | biostudies-literature

Butane-1,4-diyl bis-(pyridine-4-carboxyl-ate).

Project description:The mol-ecule of the title compound, C(16)H(16)N(2)O(4), lies about an inversion centre; the butane chain adopts an extended zigzag conformation. The dihedral angle between the pyridine ring and the adjacent COO group is 3.52 (s14)°.

| S-EPMC3152005 | biostudies-literature

Butane-1,4-diyl bis-(pyridine-3-carboxyl-ate).

Project description:Mol-ecules of the title compound (alternative name: butane-1,4-diyl dinicotinate), C(16)H(16)N(2)O(4), lie on a inversion centre, located at the mid-point of the central C-C bond of the aliphatic chain, giving one half-mol-ecule per asymmetric unit. The butane chain adopts an all-trans conformation. The dihedral angle between the mean plane of the butane-3-carboxyl-ate group [for the non-H atoms, maximum deviation = 0.0871 (15) Å] and the pyridine ring is 10.83 (7)°. In the crystal, mol-ecules lie in planes parallel to (122). The structure features weak π-π inter-actions with a centroid-centroid distance of 3.9281 (11) Å.

| S-EPMC3393279 | biostudies-literature

2-Ethyl-1H-imidazole-4-carboxyl-ate monohydrate.

Project description:In the title compound, C(7)H(8)N(2)O(4)·H(2)O, the imidazole N atom is protonated and one of the carboxyl-ate groups is deprontonated, forming a zwitterion. The two carboxyl groups are are approximately coplanar with the imidazole ring [O-C-C-C torsion angles = -176.8 (2) and 2.9 (4)° for one group and -4.6 (3) and 176.4 (2)° for the other] and have an intra-molecular O-H⋯O hydrogen bond between them. The water mol-ecule is linked to the organic mol-ecules via an N-H⋯O hydrogen bonds. Inter-molecular O-H⋯O and N-H⋯O hydrogen bonds are found in the crystal structure.

| S-EPMC3100020 | biostudies-literature

Crystal structure of butane-1,4-diyl bis-(furan-2-carboxyl-ate).

Project description:The asymmetric unit of the title compound, C14H14O6, a monomeric compound of poly(butyl-ene 2,5-furandi-carboxyl-ate), consists of one half-mol-ecule, the whole all-trans mol-ecule being generated by an inversion centre. In the crystal, the mol-ecules are inter-connected via C-H⋯O inter-actions, forming a mol-ecular sheet parallel to (10). The mol-ecular sheets are further linked by C-H⋯π inter-actions.

| S-EPMC6658970 | 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