Browse
Submit Data
Databases
API
Help

Dataset Information

27 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one ethanol hemisolvate.

ABSTRACT: In the title compound, C(18)H(17)N(3)O·0.5C(2)H(5)OH, the dihedral angles between the central imidazole rings and the pendant benzene rings are 42.06?(15) and 2.01?(16)° in one asymmetric mol-ecule and 47.91?(15) and 7.31?(14)° in the other. An intra-molecular N-H?O hydrogen bond occurs in each imidazole mol-ecule. In the crystal, the components are connected by O-H?N, N-H?O, C-H?O and N-H?N hydrogen bonds. Weak aromatic ?-? inter-actions also occur [shortest centroid-centroid distance = 3.684?(3)?Å].

SUBMITTER: Prabhuswamy M

PROVIDER: S-EPMC3569236 | biostudies-literature | 2013 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4-[Amino-(3-methyl-phen-yl)methyl-idene]-2-(3-methyl-phen-yl)-1H-imidazol-5(4H)-one ethanol hemisolvate.

Prabhuswamy M M Madan Kumar S S Muneer C P CP Shafi P M PM Lokanath N K NK

Acta crystallographica. Section E, Structure reports online 20130104 Pt 2

In the title compound, C(18)H(17)N(3)O·0.5C(2)H(5)OH, the dihedral angles between the central imidazole rings and the pendant benzene rings are 42.06 (15) and 2.01 (16)° in one asymmetric mol-ecule and 47.91 (15) and 7.31 (14)° in the other. An intra-molecular N-H⋯O hydrogen bond occurs in each imidazole mol-ecule. In the crystal, the components are connected by O-H⋯N, N-H⋯O, C-H⋯O and N-H⋯N hydrogen bonds. Weak aromatic π-π inter-actions also occur [shortest centroid-centroid distance = 3.684 ( ...[more]

PMID: 23424459

Similar Datasets

4-[2-(4-Chloro-phen-yl)hydrazinyl-idene]-3-methyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(10)H(9)ClN(4)O, the pyrazole ring [maximum deviation = 0.014?(2)?Å] forms a dihedral angle of 7.06?(14)° with the chloro-benzene ring. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, inversion dimers linked by pairs of C-H?O hydrogen bonds generate R(2) (2)(16) ring motifs. The dimers are further connected by N-H?N hydrogen bonds, thereby forming layers lying parallel to the bc plane.

| S-EPMC3201479 | biostudies-literature

(Z)-4-[(2-Amino-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The mol-ecule of the title compound, C(23)H(20)N(4)O, assumes a non-planar conformation in which the pyrazolone ring forms dihedral angles of 10.33?(11), 65.34?(11) and 63.52?(10)° with the three benzene rings. In the crystal, the mol-ecules are linked by inter-molecular N-H?N hydrogen bonds, generating chains parallel to the b axis. The secondary amino group is involved in an intra-molecular N-H?O hydrogen bond.

| S-EPMC3201420 | biostudies-literature

(4Z)-4-[(2-Chloro-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:The title compound, C(23)H(18)ClN(3)O, exists in an enamine-keto form with the amino group involved in an intra-molecular N-H?O hydrogen bond. The five-membered ring is nearly planar, the largest deviation being 0.0004?(7)?Å, and makes dihedral angles of 16.62?(6), 41.89?(5) and 71.27?(4)° with the phenyl rings. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into supra-molecular chains along the b axis.

| S-EPMC3379412 | biostudies-literature

(4Z)-4-[(2,6-Diisopropyl-anilino)(phen-yl)methyl-idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(29)H(31)N(3)O, the three terminal benzene rings are oriented at dihedral angles of 20.7?(3), 65.8?(3) and 72.6?(3)° with respect to the central pyrazolone ring. Intra-molecular N-H?O hydrogen bonding occurs between the imine and carbonyl groups. Inter-molecular C-H?? inter-actions are present in the crystal structure.

| S-EPMC3051710 | biostudies-literature

3-Methyl-1-phenyl-4-[(Z)-phen-yl(4-acetamido-anilino)methyl-idene]-1H-pyrazol-5(4H)-one.

Project description:In the title compound, C(25)H(22)N(4)O(2), the dihedral angles between the central pyrazole ring and the phenyl and benzene rings are 37.01 (3), 75.58 (7) and 49.67 (8)°. An intra-molecular N-H⋯O hydrogen bond generates an S(6) motif. In the crystal, N-H⋯O hydrogen bonds link mol-ecules into a zigzag chain extended along the b axis.

| S-EPMC3393943 | biostudies-literature

(Z)-1-(2-Chloro-phen-yl)-3-methyl-4-[2-(4-nitro-phen-yl)hydrazin-1-yl-idene]-1H-pyrazol-5(4H)-one.

Project description:There are two independent mol-ecules, A and B, in the asymmetric unit of the title compound, C(16)H(12)ClN(5)O(3). The relative orientations of the chloro-phenyl ring with respect to the pyrazole ring in the two crystallographically independent mol-ecules are different, and their corresponding dihedral angles are -53.3?(2) and 114.09?(18)° in mol-ecules A and B, respectively. There are two strong intramolecular N-H?O hydrogen bonds, and two weak intramolecular C-H?O and C-H?Cl hydrogen bonds. The crystal packing is constructed by weak C-H?O and N-H?O inter-actions, and two ?-? stacking inter-actions [centroid-centroid distances = 3.7894?(9) and 3.5719?(10)?Å], forming a mol-ecular ladder along the a axis.

| S-EPMC3414286 | biostudies-literature

(Z)-1-(2-Hy-droxy-eth-yl)-4-(2-meth-oxy-benzyl-idene)-2-methyl-1H-imidazol-5(4H)-one.

Project description:In the title compound, C14H16N2O3, an analog of the chromophore in green fluorescent protein, the meth-oxy-phenyl substituent and the imidazole N adopt a Z conformation with respect to the C=C bond. Aside from the hy-droxy-ethyl group, the mol-ecule is approximately planar, with the five- and six-membered ring planes forming a dihedral angle of 9.3?(1)°. An intra-molecular C-H?N contact occurs. In the crystal, O-H?N hydrogen bonds link the mol-ecules, forming chains along the b-axis direction. C-H?O hydrogen bonds are also observed.

| S-EPMC3629644 | biostudies-literature

4-{[2-(2,4-Dinitro-phen-yl)hydrazinyl-idene](phen-yl)meth-yl}-5-methyl-2-phenyl-1H-pyrazol-3(2H)-one ethanol monosolvate.

Project description:In the title compound, C23H18N6O5·C2H6O, all three benzene rings lie in an approximate plane [maximum deviation = 0.2688 (16) Å] that makes an angle of 53.56 (3)° with the plane of the pyrazolone ring. Intra-molecular N-H⋯O hydrogen bonds occur. In the crystal, the ethanol solvent mol-ecule links adjacent mol-ecules through N-H⋯O-H⋯O hydrogen bonds, leading to an infinite chain along the c-axis direction. The ethyl group of the ethanol solvent mol-ecule is disordered over two set of sites in a 0.762 (5):0.238 (5) ratio.

| S-EPMC3588976 | biostudies-literature

(Z)-4-(2-Hy-droxy-benzyl-idene)-1-methyl-2-phenyl-1H-imidazol-5(4H)-one.

Project description:In the title compound, C(17)H(14)N(2)O(2), the asymmetric unit comprises two mol-ecules that are comformationally similar [the dihedral angles between the phenyl rings in each are 46.35 (2) and 48.04 (3)°], with the conformation stabilized by intra-molecular O-H⋯N hydrogen bonds, which generate S(7) rings. In the crystal, inversion-related mol-ecules are linked by pairs of weak C-H⋯O hydrogen bonds, forming dimers with an R(2) (2)(16) graph-set motif. Weak inter-ring π-π stacking is observed in the structure, the shortest centroid-to-centroid distance being 3.7480 (13) Å.

| S-EPMC3297947 | biostudies-literature

1-(4-Fluoro-phen-yl)-2-(1H-imidazol-1-yl)ethanol.

Project description:In the title compound, C(11)H(11)FN(2)O, the dihedral angle between the mean planes of the two rings is 1.30?(4)°. In the crystal, O-H?N hydrogen bonds link the mol-ecules into chains along the b axis.

| S-EPMC3254495 | 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