Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Hy-droxy-1-methyl-2-[4-(piperidin-1-yl)phen-yl]quinolin-4(1H)-one.

ABSTRACT: There are two structurally similar but crystallographically independent mol-ecules (A and B) in the asymmetric unit of the title compound, C(21)H(22)N(2)O(2), which are linked via two O-H⋯O hydrogen bonds. An intramolecular O-H⋯O hydrogen bond also occurs in each molecule. In the crystal, the A and B mol-ecules are further linked through C-H⋯O inter-actions. The benzene ring is twisted at an angle of 69.9 (1) and 83.4 (1)° relative to the 1,4-dihydro-quinoline skeleton in mol-ecules A and B, respectively. Adjacent 1,4-dihydro-quinoline units of mol-ecules A are parallel, while mol-ecules A and B are oriented at an angle of 32.8 (1)°.

SUBMITTER: Wera M

PROVIDER: S-EPMC3051995 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-Hy-droxy-1-methyl-3-phenyl-quinolin-2(1H)-one.

Project description:In the title compound, C(16)H(13)NO(2), the quinoline system is approximately planar with a maximum deviation from the least-squares plane of 0.059?(1)?Å for the N atom. The phenyl ring is rotated by 62.16?(4)° with respect to the plane of the quinoline system. In the crystal, O-H?O hydrogen bonds link mol-ecules into infinite chains running along the b-axis direction.

| S-EPMC3569765 | biostudies-literature

Crystal structure of (4-hy-droxy-piperidin-1-yl)(4-methyl-phen-yl)methanone.

Project description:In the title compound, C13H17NO2, the dihedral angle between the planes of the piperidine and benzene rings is 51.7?(2)°. The bond-angle sum around the N atom [359.8?(3)°] indicates sp (2) hybridization of the atom. In the crystal, O-H?O hydrogen bonds link the mol-ecules, forming chains along [001].

| S-EPMC4645002 | biostudies-literature

2-(2-Hy-droxy-phen-yl)-3,4-dihydro-iso-quinolin-1(2H)-one.

Project description:There are two independent mol-ecules in the asymmetric unit of the title compound, C(15)H(13)NO(2), in both the six-membered dihydro-pyridine rings adopt a half-chair conformation. The two benzene rings make dihedral angles of 43.66?(10) and 62.22?(10)° in the two mol-ecules. In the crystal, the two independent mol-ecules are linked alternately by inter-molecular O-H?O hydrogen bonds, forming a zigzag chain along the c axis. Furthermore, inter-molecular C-H?? inter-actions link the chains into a three-dimensional network.

| S-EPMC3201540 | biostudies-literature

1-(2-Hy-droxy-5-methyl-phen-yl)-3-(2-methyl-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C(17)H(16)O(2), the dihedral angle between the aromatic rings is 5.12?(13)° and an intra-molecular O-H?O hydrogen bond generates an S(6) ring.

| S-EPMC3120591 | biostudies-literature

Crystal structure of (4Z)-1-(3,4-di-chloro-phen-yl)-4-[hy-droxy(4-methyl-phen-yl)methyl-idene]-3-methyl-4,5-di-hydro-1H-pyrazol-5-one.

Project description:The title compound, C18H14Cl2N2O2, crystallizes with two mol-ecules, A and B, in the asymmetric unit. In mol-ecule A, the dihedral angles between the central pyrazole ring and pendant di-chloro-benzene and p-tolyl rings are 2.18?(16) and 46.78?(16)°, respectively. In mol-ecule B, the equivalent angles are 27.45?(16) and 40.45?(18)°, respectively. Each mol-ecule features an intra-molecular O-H?O hydrogen bond, which closes an S(6) ring and mol-ecule A also features a C-H?O inter-action. In the crystal, weak C-H?? interactions and aromatic ?-? stacking [shortest centroid-centroid separation = 3.707?(2)?Å] generate a three-dimensional network.

| S-EPMC4257223 | biostudies-literature

(4-Hy-droxy-3,5-di-methyl-phen-yl)(phen-yl)methanone.

Project description:In the mol-ecule of the title compound, C15H14O2, the dihedral angle between the benzene and phenyl rings is 61.27?(8)°. In the crystal, O-H?O and weak C-H?O hydrogen bonds link the mol-ecules into chains extending along the c-axis direction.

| S-EPMC3884333 | biostudies-literature

Methyl 2-[(2-chloro-quinolin-3-yl)(hy-droxy)meth-yl]acrylate.

Project description:There are two independent mol-ecules (A and B) in the asymmetric unit of the title compound, C14H12ClNO3. The mean planes of the methyl ester unit (Cmeth-yl-O-C=O; r.m.s. deviation = 0.051?Å for mol-ecule A and 0.016?Å for mol-ecule B) and the chloro-quilonine ring system (r.m.s. deviation = 0.023?Å for mol-ecule A and 0.014?Å for mol-ecule B) form dihedral angles of 63.5?(1)° in mol-ecule A and 78.1?(1)° in mol-ecule B. The main difference between the two independent mol-ecules is reflected in the (H)O-C-C=C(H2) torsion angle which is -109.7?(2)° in mol-ecule A and 10.6?(2)° in mol-ecule B. An intra-molecular O-H?O hydrogen bond is observed in mol-ecule A. In the crystal, mol-ecules A and B are linked into pairs via bifurcated O-H?(N,Cl) hydrogen bonds and a weak C-H?O hydrogen bond links pairs of mol-ecules into chains along [100].

| S-EPMC3685122 | biostudies-literature

Crystal structure of (2E)-1-(4-hy-droxy-1-methyl-2-oxo-1,2-di-hydro-quinolin-3-yl)-3-(4-hy-droxy-3-meth-oxy-phen-yl)prop-2-en-1-one.

Project description:In the title compound, C20H17NO5, the dihedral angle between the mean plane of the di-hydro-quinoline ring system (r.m.s. deviation = 0.003 Å) and the benzene ring is 1.83 (11)°. The almost planar conformation is a consequence of an intra-molecular O-H⋯O hydrogen bond and the E configuration about the central C=C bond. In the crystal structure, O-H⋯O hydrogen bonds generate chains of mol-ecules along the [10-1] direction. These chains are linked via π-π inter-actions [inter-centroid distances are in the range 3.6410 (16)-3.8663 (17) Å].

| S-EPMC4438805 | biostudies-literature

3-Hy-droxy-2-(4-hy-droxy-phen-yl)-4H-chromen-4-one.

Project description:In the title compound, C(15)H(10)O(4), the benzene ring is twisted at an angle of 20.7?(1)° relative to the 4H-chromene skeleton. In the crystal, adjacent mol-ecules are linked via a network of O-H?O and C-H?O hydrogen bonds. The mean planes of adjacent 4H-chromene moieties are parallel or oriented at an angle of 20.9?(1)° in the crystal structure.

| S-EPMC3051623 | biostudies-literature

(4-Fluoro-phen-yl)(4-hy-droxy-3-methyl-phen-yl)methanone.

Project description:In the title compound, C14H11FO2, the two benzene rings are not coplanar, with a dihedral angle of 57.45?(12)° between their planes. In the crystal, mol-ecules are linked by an O-H?O hydrogen bond, forming a 21 helical chain along the b axis.

| S-EPMC3914103 | 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