Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(3-Oxo-3-phenyl-prop-yl)piperidinium chloride.

ABSTRACT: In the title salt, C14H20NO(+)·Cl(-), the piperidine ring adopts a chair conformation. In the crystal, the cations and anions are linked by classical N-H?Cl hydrogen bond and weak C-H?Cl and C-H?O hydrogen bonds; the C-H?O hydrogen bonds exhibit R 2 (2)(14) ring motifs while the C-H?Cl hydrogen bonds link the mol-ecules into chains along the a-axis direction. ?-? stacking is observed between parallel phenyl rings of adjacent cations, the centroid-centroid distance being 3.8164?(15)?Å.

SUBMITTER: Anuradha V

PROVIDER: S-EPMC3885028 | biostudies-literature | 2013 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(3-Oxo-3-phenyl-prop-yl)piperidinium chloride.

Anuradha Venkatramu V Madan Kumar S S Siddaraju B P BP Lokanath N K NK Nagendra P P

Acta crystallographica. Section E, Structure reports online 20131106 Pt 12

In the title salt, C14H20NO(+)·Cl(-), the piperidine ring adopts a chair conformation. In the crystal, the cations and anions are linked by classical N-H⋯Cl hydrogen bond and weak C-H⋯Cl and C-H⋯O hydrogen bonds; the C-H⋯O hydrogen bonds exhibit R 2 (2)(14) ring motifs while the C-H⋯Cl hydrogen bonds link the mol-ecules into chains along the a-axis direction. π-π stacking is observed between parallel phenyl rings of adjacent cations, the centroid-centroid distance being 3.8164 (15) Å. ...[more]

PMID: 24454203

Similar Datasets

1-(3-Phenyl-prop-2-yn-yl)pyrrolidinium chloride.

Project description:The title compound C(13)H(16)N(+)·Cl(-), an achiral salt, was synthesized by a three-component coupling reaction in the presence of copper(I) iodide. The configuration of five-membered ring is close to an envelope conformation. The crystal structure is stabilized by inter-molecular C-H?Cl and N-H?Cl inter-actions.

| S-EPMC2971203 | biostudies-literature

4-Methyl-N-{2-[(E)-3-oxo-3-phenyl-prop-1-en-1-yl]phen-yl}benzene-sulfonamide.

Project description:In the title compound, C22H19NO3S, the terminal phenyl and methyl-phenyl rings are twisted by 37.35?(12) and 49.08?(13)°, respectively, to the central benzene ring. In the crystal, mol-ecules are linked by classical N-H?O hydrogen bonds and weak C-H?O hydrogen bonds into a three-dimensional supra-molecular network.

| S-EPMC4158538 | biostudies-literature

(3S,4R)-4-(4-Fluoro-phen-yl)-3-(hydroxy-meth-yl)piperidinium chloride.

Project description:The title compound, C(12)H(17)FNO(+)·Cl(-), is a degradation impurity of paroxetine hydro-chloride hemihydrate (PAXIL), an anti-depressant belonging to the group of drugs called selective serotonin reuptake inhibitors (SSRIs). Similar to the paroxetine hydro-chloride salt with protonation having taken place on the basic piperidine ring, the degradation impurity also exists as the hydro-chloride salt. The cyclic six-membered piperidinium ring adopts a chair conformation with the hydroxy-methyl and 4-fluoro-phenyl groups in the equatorial positions. The ions form a tape along the b axis through charge-assisted N(+)-H⋯Cl(-) hydrogen bonds; these tapes are connected by O-H⋯Cl(-) hydrogen bonds along the a axis.

| S-EPMC2961281 | biostudies-literature

Crystal structure and Hirshfeld surface analysis of 3-octyl-4-oxo-2,6-bis-(3,4,5-tri-meth-oxy-phen-yl)piperidinium chloride.

Project description:The title compound, C31H46NO7+·Cl-, was synthesized by a one-pot Mannich condensation reaction. In the mol-ecule, the piperidinone ring adopts a chair conformation, and the trimeth-oxy-substituted benzene rings and octyl chain are arranged equatorially. In the crystal, centrosymmetric dimers are linked into layers parallel to (011) by N-H?Cl and C-H?Cl hydrogen bonds. A Hirshfeld surface analysis indicates that the most important contributions for the crystal packing are O?H (20.5%) inter-actions followed by C?H (7.8%), Cl?H (5.5%), C?C (1.2%), C?O (0.5%) and Cl?O (0.4%) inter-actions.

| S-EPMC6038624 | biostudies-literature

Dimeth-yl(3-oxo-3-phenyl-prop-yl)aza-nium tetra-chloridoferrate(III).

Project description:In the title mol-ecular salt, (C(11)H(16)NO)[FeCl(4)], an intra-molecular N-H?O hydrogen bond in the cation generates an S(6) loop and the conformation of the C(=O)-C-C-N chain is gauche [torsion angle = 57.0?(6)°]. The anion is a near-regular tetra-hedron [range of Cl-Fe-Cl angles = 107.93?(8)-112.13?(10)°]. There are no directional inter-ionic bonds in the crystal.

| S-EPMC3344424 | biostudies-other

Crystal structure of diethyl 2-acet-oxy-2-[3-(4-nitro-phen-yl)-3-oxo-1-phenyl-prop-yl]malonate.

Project description:In the racemic title compound, C24H25NO9, the dihedral angle between the planes of the two benzene-ring systems is 80.16 (6)°, while the side-chain conformation is stabilized by a methyl-ene-carboxyl C-H⋯O hydrogen bond. Weak inter-molecular C-H⋯O hydrogen bonds form inversion dimers [graph set R 2 (2)(16)] which are linked into chains extending along a. Further C-H⋯O hydrogen bonding extends the structure along b through cyclic R 2 (2)(10) motifs. Although no π-π aromatic ring inter-actions are present in the structure, C-H⋯π ring inter-actions across c generate an overall three-dimensional supra-molecular structure.

| S-EPMC4770977 | biostudies-literature

1-(3-Phenyl-prop-yl)urea.

Project description:In the crystal of the title compound, C(10)H(14)N(2)O, double supra-molecular layers of PhCH(2)CH(2)CH(2)NHC(O)NH(2) are formed parallel to the bc plane by inter-molecular N-H?O hydrogen bonding, with R(2) (2)(8) and R(2) (1)(6) motifs in the b- and c-axis directions, respectively. The mean plane of the C(ar)-C-C group makes a dihedral angle of 84.8?(2)° with the benzene ring.

| S-EPMC2970179 | biostudies-literature

2-Ethyl-piperidinium chloride.

Project description:In the title molecular salt, C(7)H(16)N(+)·Cl(-), the piperidinium ring adopts a chair conformation. In the crystal, the two components are connected by N-H?Cl and C-H?Cl hydrogen bonds, forming a supra-molecular double-chain structure along the c axis.

| S-EPMC3201318 | biostudies-literature

N-Phenyl-N-(3-phenyl-prop-2-yn-yl)aniline.

Project description:In the title compound, C(21)H(17)N, synthesized by a three-component coupling reaction in the presence of copper(I) iodide, the N-bound phenyl rings form a dihedral angle of 72.5?(1)° with each other. Thereare no remarkable inter-actions in the crystal structure.

| S-EPMC2970432 | biostudies-literature

Dimeth-yl(2-oxo-2-phenyl-eth-yl)sulfanium bromide.

Project description:Single crystals of the title compound, C(10)H(13)OS(+)·Br(-), were obtained from ethyl acetate/ethyl ether after reaction of acetophenone with hydro-bromic acid and dimethyl-sulfoxide. The carbonyl group is almost coplanar with the neighbouring phenyl ring [O-C-C-C = 178.9?(2)°]. The sulfanium group shows a trigonal-pyramidal geometry at the S atom. The crystal structure is stabil-ized by C-H?Br hydrogen-bonding inter-actions. Weak ?-? inter-actions link adjacent phenyl rings [centroid-centroid distance = 3.946?(2)?Å].

| S-EPMC3011718 | 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