Browse
Submit Data
Databases
API
Help

Dataset Information

16 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(3-{[N-(5-Chloro-2-hy-droxy-phen-yl)oxamo-yl]amino}-prop-yl)dimethyl-aza-nium perchlorate.

ABSTRACT: In the title compound, C(13)H(19)ClN(3)O(3) (+)·ClO(4) (-), the 3-(di-meth-yl-ammonio)-propyl group of the cation is disordered over two sets of sites with occupancies 0.772?(6) and 0.228?(6). The cations are joined by pairs of N-H?O hydrogen bonds into centrosymmetric dimers and these dimers are assembled into chains along the a-axis direction, also through N-H?O hydrogen bonds. The perchlorate anions are linked to the hy-droxy groups of the cations by O-H?O hydrogen bonds. The positively charged ammonium groups and the anions give rise to folded layers parallel to the ab plane.

SUBMITTER: Yue XT

PROVIDER: S-EPMC3254288 | biostudies-literature | 2012 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(3-{[N-(5-Chloro-2-hy-droxy-phen-yl)oxamo-yl]amino}-prop-yl)dimethyl-aza-nium perchlorate.

Yue Xi-Teng XT Li Xiao-Wen XW Wu Zhi-Yong ZY

Acta crystallographica. Section E, Structure reports online 20111203 Pt 1

In the title compound, C(13)H(19)ClN(3)O(3) (+)·ClO(4) (-), the 3-(di-meth-yl-ammonio)-propyl group of the cation is disordered over two sets of sites with occupancies 0.772 (6) and 0.228 (6). The cations are joined by pairs of N-H⋯O hydrogen bonds into centrosymmetric dimers and these dimers are assembled into chains along the a-axis direction, also through N-H⋯O hydrogen bonds. The perchlorate anions are linked to the hy-droxy groups of the cations by O-H⋯O hydrogen bonds. The positively charg ...[more]

PMID: 22259579

Similar Datasets

2,5-Bis[2-({bis-[3-(dimethyl-aza-nium-yl)prop-yl]aza-nium-yl}meth-yl)phen-yl]-1,3,4-oxadiazole hexa-kis-(perchlorate) sesquihydrate.

Project description:In the title hydrated salt, C36H66N8O(6+)·6ClO4(-)·1.5H2O, the asymmetric unit consists of a hexa-protonated [H6L](6+) cation, five perchlorate anions in general positions, two on twofold rotation axes (one of which is disordered), and two water mol-ecules of crystallization in general positions, one of them disordered around a twofold crystallographic axis. In the [H6L](6+) cation, two strong intra-molecular N-H?N hydrogen bonds occur, involving the N atoms of the oxadiazole ring as acceptors and the closest NH(+) groups of each dipropyl-enetriamine unit. In the crystal, the [H6L](6+) cations form channels along the a-axis direction, in which the perchlorate counter-ions and the water mol-ecules are lodged. The crystal packing features a network of N-H?O and O-H?O hydrogen bonds involving the NH(+) groups of the [H6L](6+) cation, the perchlorate anions and the water mol-ecules.

| S-EPMC3589030 | biostudies-literature

Ethyl [(benzyl-aza-nium-yl)(2-hy-droxy-phen-yl)meth-yl]phospho-nate.

Project description:The title compound, C(16)H(20)NO(4)P, crystallizes as a zwitterion. In the mol-ecule, the two aromatic rings form a dihedral angle of 55.2?(1)°. In the crystal, inter-molecular N-H?O and O-H?O hydrogen bonds link the mol-ecules into columns propagating in [010].

| S-EPMC3213461 | biostudies-literature

(R)-(3-Carb-oxy-2-hy-droxy-prop-yl)tri-methyl-aza-nium chloride.

Project description:In the title salt (common name l-carnitine hydro-chloride), C(7)H(16)NO(3) (+)·Cl(-), the organic cation features a carb-oxy-lic part (-CO(2)H) having unambigous single- and double-bonds [1.336?(2), 1.211?(2)?Å]. There is a large N-C-C bond angle [115.9?(1)°] for the C atom connected to the bulky trimethyl-amino substituent. In the crystal, the acid H atom forms a hydrogen bond to the chloride anion, whereas the hydroxyl H atom forms a longer hydrogen bond to the anion, generating a helical chain running along [001].

| S-EPMC3344540 | biostudies-literature

(E)-2-[2-(4-Chloro-benzyl-idene)hydrazin-1-yl]-4-{[3-(dimethyl-aza-nium-yl)prop-yl]amino}-quinazolin-1-ium bis-(perchlorate).

Project description:In the title compound, C(20)H(25)ClN(6) (2+)·2ClO(4) (-), the organic cation is roughly planar, as shown by the dihedral angle of 3.78?(3)° between the quinazoline and chloro-phenyl rings. The quinazoline ring is itself approximately planar, with an average deviation of 0.018?(4)?Å. The organic cation adopts an E configuration with respect to the C= N double bond of the hyrazinyl group. The (dimethyl-aza-nium-yl)propyl-amino side chain is disordered over two sets of sites with occupancies of 0.768?(10) and 0.232?(10). In the crystal, two cations and four anions are linked by strong N-H?O hydrogen bonds. Weak C-H?O hydrogen bonds exist among these aggregates.

| S-EPMC3344656 | biostudies-literature

2-[(2-Hy-droxy-eth-yl)aza-nium-yl]ethanaminium oxalate monohydrate.

Project description:In the title hydrated mol-ecular salt, C(4)H(14)N(2)O(2+)·C(2)O(4) (2-)·H(2)O, the oxalate dianion is almost planar (r.m.s. deviation = 0.020?Å). In the crystal, the components are linked by N-H?O(water), N-H?O(oxalate) O-H(ammonium)?O(oxalate), O-H(water)?O(oxalate) and O-H(water)?O(ammonium) hydrogen bonds, thereby forming a complex three-dimensional packing motif.

| S-EPMC3275022 | biostudies-literature

(2E)-3-(4-Chloro-phen-yl)-1-(4-hy-droxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(15)H(11)ClO(2), the dihedral angle between the mean planes of the chloro-benzene and hy-droxy-benzene rings is 6.5?(6)°. The mean plane of the prop-2-en-1-one group makes an angle of 18.0?(1)° with the hy-droxy-phenyl ring and 11.5?(1)° with the chloro-phenyl ring. The crystal packing is stabilized by inter-molecular O-H?O hydrogen bonds, weak C-H?O, C-H?? and ?-? stacking inter-actions [centroid-centroid distances = 3.7771?(7) and 3.6917?(7)?Å].

| S-EPMC3099984 | biostudies-literature

(E)-3-(4-Chloro-phen-yl)-1-(5-hy-droxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(20)H(17)ClO(3), each having an E configuration about the -C=C- bond. The dihedral angles between the two benzene rings in the two mol-ecules are 7.17 (11) and 9.82 (11)°. In both mol-ecules, the hy-droxy group is involved in an intra-molecular O-H⋯O hydrogen bond.

| S-EPMC3274975 | biostudies-literature

N-[3-(Dimethyl-amino)-prop-yl]-N'-(2-hy-droxy-5-methyl-phen-yl)oxamide.

Project description:In the title compound, C(14)H(21)N(3)O(3), the oxamide group has a transoid conformation. In the crystal, the mol-ecules are connected by N-H⋯O and O-H⋯N hydrogen bonds into a double chain running along the b axis.

| S-EPMC3297941 | biostudies-literature

2-[(4-Chloro-phen-yl)(hy-droxy)meth-yl]-5,5-dimethyl-1,3,2-dioxaphosphinan-2-one.

Project description:In the title compound, C(12)H(16)ClO(4)P, the phospho-nate ring adopts a chair conformation. In the crystal, intermolecular O-H⋯O hydrogen bonds link the molecules into chains propagating along the b axis.

| S-EPMC3099943 | biostudies-literature

rac-4-Chloro-2-[({2-[(3-chloro-6-hy-droxy-2,4-dimethyl-benz-yl)(meth-yl)amino]-prop-yl}(meth-yl)amino)-meth-yl]-3,5-dimethyl-phenol.

Project description:The title compound, C(23)H(32)Cl(2)N(2)O(2), a potential chiral ligand for coordination chemistry, was prepared by a two-step reaction. The mol-ecule is located on a crystallographic centre of inversion. As a result, the methyl group bonded to the methyl-ene group is disordered over two equally occupied positions, sharing the same site as the H atom of the chiral C atom. As a further consequence of the crystallographic centrosymmetry, the 1,2-diamino-propane unit adopts an anti-periplanar conformation and the two benzene rings are coplanar. The central chain is in an all-trans arrangement. An intra-molecular O-H?N hydrogen bond makes an S(6) ring motif. A C-H?? inter-action links the mol-ecules into one-dimensional chains along the [001] direction.

| S-EPMC3470356 | 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