Browse
Submit Data
Databases
API
Help

Dataset Information

8 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

(2R,5S)-5-Benzyl-2,3-dimethyl-4-oxo-2-phenyl-imidazolidin-1-ium chloride.

ABSTRACT: The title hydro-chloride salt, C(18)H(21)N(2)O(+)·Cl(-), is an imidazolidinone catalyst, which was derived from L-phenyl-alanine through cyclization with acetophenone. The imidazolidinone compound has a five-membered heterocyclic ring including two chiral centres. The imidazolidinone ring displays an envelope conformation, with the flap protonated N atom lying 0.497?(3)?Å above the mean plane of the remaining four atoms. In the crystal structure, one-dimensional supra-molecular chains parallel to the crystallographic 2(1) screw axis are formed by N-H?Cl hydrogen bonds involving the NH(2) (+) and Cl(-) groups. Intra-molecular N-H?Cl inter-actions are also present.

SUBMITTER: Zhang S

PROVIDER: S-EPMC2969013 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

(2R,5S)-5-Benzyl-2,3-dimethyl-4-oxo-2-phenyl-imidazolidin-1-ium chloride.

Zhang Shuai S Wang Yifeng Y Li Bailin B Zhang Guangcun G Luo Shuping S

Acta crystallographica. Section E, Structure reports online 20090328 Pt 4

The title hydro-chloride salt, C(18)H(21)N(2)O(+)·Cl(-), is an imidazolidinone catalyst, which was derived from L-phenyl-alanine through cyclization with acetophenone. The imidazolidinone compound has a five-membered heterocyclic ring including two chiral centres. The imidazolidinone ring displays an envelope conformation, with the flap protonated N atom lying 0.497 (3) Å above the mean plane of the remaining four atoms. In the crystal structure, one-dimensional supra-molecular chains parallel t ...[more]

PMID: 21582597

Similar Datasets

4-(2,3-Dimethyl-phen-yl)piperazin-1-ium chloride monohydrate.

Project description:The title compound, C(12)H(19)N(2) (+)·Cl(-)·H(2)O, contains a network of 4-(2,3-dimethyl-phen-yl)piperazin-1-ium cations, water mol-ecules and chloride anions. The crystal packing is influenced by O-H?Cl, N-H?Cl, N-H?O, C-H?O and C-H?Cl hydrogen bonds, resulting in structure with an open-framework architecture.

| S-EPMC2961679 | biostudies-literature

1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium chloride-thio-urea (1/1).

Project description:In the title compound, C(11)H(14)N(3)O(+)·Cl(-)·CH(4)N(2)S, the components are connected into a two-dimensional polymeric structure parallel to (001) via N-H?Cl, N-H?O, N-H?S and C-H?S hydrogen bonds. The dihedral angle between the phenyl and 2,3-dihydro-1H-pyrazole rings is 44.96?(7)°.

| S-EPMC3213624 | biostudies-literature

4-((E)-{2-[N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carboximido-yl]benzyl-idene}amino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one.

Project description:The title compound, C(30)H(28)N(6)O(2), is a symmetric diimine derived from ortho-dibenzaldehyde. Both C=N bonds are (E)-configured. The terminal N-bonded phenyl groups adopt staggered conformations relative to their respective parent heterocycles, the relevant least-squares planes inter-sect at angles of 32.35?(11) and 38.59?(10)°. In the crystal, C-H?O contacts connect the mol-ecules into chains along the b axis and give rise to a C(1) (1)(14)C(1) (1)(14) and a R(2) (2)(12) pattern on different levels of graph-set analysis. The shortest inter-centroid distance between two centroids was found at 4.2074?(11)?Å between the two five-membered heterocycles.

| S-EPMC3201528 | biostudies-literature

2,3-Diphenyl-quinoxalin-1-ium chloride.

Project description:The title compound, C(20)H(15)N(2) (+)·Cl(-), was prepared by the reaction of benzil with o-phenyl-enediamine in refluxing ethanol and then crystallized in 5% hydro-chloric acid. The two phenyl rings are oriented at dihedral angles of 50.93 (8) and 50.28 (8)° with respect to the quinoxalin-1-ium ring system. The dihedral angle between the two phenyl rings is 56.71 (10)°. In the crystal, the cations and anions are linked by N-H⋯Cl and C-H⋯Cl inter-actions, forming chains along the b axis.

| S-EPMC3006961 | biostudies-literature

2,3-Dimethyl-phenyl benzoate.

Project description:The structure of the title compound (23DMPBA), C(15)H(14)O(2), resembles those of phenyl benzoate (PBA), 3-methyl-phenyl benzoate (3MePBA), 2,6-dichloro-phenyl benzoate (26DC-PBA) and other aryl benzoates, with similar bond parameters. The dihedral angle between the benzene and benzoyl rings in 23DMPBA is 87.36?(6)°, compared with values of 55.7° in PBA, 79.61?(6)° in 3MePBA and 75.75?(10)° in 26DCPBA. The mol-ecules in 23DMPBA are packed into a chain-like structure in the direction of the a axis.

| S-EPMC2961320 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-di-hydro-1H-pyrazol-4-yl)-2-phenyl-acetamide.

Project description:The title compound, C19H19N3O2, crystallizes with two independent mol-ecules (A and B) in the asymmetric unit. In mol-ecule A, the pyrazole ring adopts a slightly disordered half-chair conformation while in B it is planar [r.m.s. deviation = 0.0386?(15)?Å]. The dihedral angle between the mean planes of the two phenyl rings is 56.2?(8) in A and 38.2?(3)° in B. The N-phenyl substituent on the pyrazole ring is twisted by 46.5?(2) in A and 58.6?(4)° in B while the extended phenyl ring is twisted by 82.2?(8) in A and 87.5?(9)° in B. The mean plane of the amide group forms an angle of 74.8?(3) in A and 67.7?(1)° in B with respect to the phenyl ring. In addition, the amide group is rotated by 51.4?(1) in A and 53.6?(2)° in B from the the mean plane of the pyrazole ring. In the crystal, the two molecules are linked via N-H?O hydrogen bonds, supported by weak C-H?O inter-actions, forming dimers enclosing an R 2 (2)(10) ring motif. The dimers are linked via C-H?O inter-actions, forming a three-dimensional structure.

| S-EPMC3885014 | biostudies-literature

2,3-Dimethyl-anilinium chloride monohydrate.

Project description:The crystal structure of the title salt, C(8)H(12)N(+)·Cl(-)·H(2)O, consists of discrete organic cations, chloride anions and water mol-ecules which are connected by N-H?Cl, N-H?O and O-H?Cl hydrogen bonds. These inter-actions lead to the formation of layers lying parallel to the ab plane.

| S-EPMC3247476 | biostudies-literature

N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)formamide.

Project description:In the title compound, C(12)H(13)N(3)O(2), the dihedral angle between the pyrazole and benzene rings is 50.0?(3)°. In the crystal, mol-ecules are linked by inter-molecular N-H?O hydrogen bonds to form a three-dimensional network. Two weak C-H?? inter-actions reinforce the crystal packing.

| S-EPMC3120348 | biostudies-literature

1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate.

Project description:In the title hydrated mol-ecular salt, C(11)H(14)N(3)O(+)·Br(-)·H(2)O, the Br(-) anion is split and appears as two independent half-occupied Br(-) anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014?Å) is 62.43?(7)°. In the crystal, the components are connected via O-H?Br and N-H?O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001].

| S-EPMC3379513 | biostudies-literature

2-Benzyl-sulfanyl-N-(1,3-dimethyl-imidazolidin-2-yl-idene)aniline.

Project description:The mol-ecular structure of the title compound, C18H21N3S, shows a twisted conformation with a dihedral angle of 67.45?(4)° between the aromatic ring planes and an N-C-C-S torsion angle of -5.01?(13)°. The imidazolidine ring and the aniline moiety make a dihedral angle of 56.03?(4)° and the asscociated C-N-C angle is 125.71?(10)°. The guanidine-like C=N double bond is clearly localized, with a bond length of 1.2879?(14)?Å. The C-S-C angle is 102.12?(5)° and the S-C(aromatic) and S-C bond lengths are 1.7643?(11) and 1.8159?(12)?Å.

| S-EPMC3629606 | 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