Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,6,7,8-Tetra-hydro-quinoline 1-oxide hemihydrate.

ABSTRACT: In the title compound, C(9)H(11)NO·0.5H(2)O, the asymmetric unit contains two similar mol-ecules of 5,6,7,8-tetra-hydro-quinoline 1-oxide and one water mol-ecule. The water mol-ecule links the two O atoms of both independent N-oxides into dimers via O-H?O hydrogen bonds, forming a three-dimensional network along [101], which is additionally stabilized by weak C-H?O inter-molecular inter-actions. In each mol-ecule, the saturated six-membered rings exist in a conformation inter-mediate between a half-chair and sofa.

SUBMITTER: Karczmarzyk Z

PROVIDER: S-EPMC2984073 | biostudies-literature | 2010 Mar

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5,6,7,8-Tetra-hydro-quinoline 1-oxide hemihydrate.

Karczmarzyk Zbigniew Z Lipińska Teodozja M TM Wysocki Waldemar W Urbańczyk-Lipkowska Zofia Z Kalicki Przemysław P

Acta crystallographica. Section E, Structure reports online 20100313 Pt 4

In the title compound, C(9)H(11)NO·0.5H(2)O, the asymmetric unit contains two similar mol-ecules of 5,6,7,8-tetra-hydro-quinoline 1-oxide and one water mol-ecule. The water mol-ecule links the two O atoms of both independent N-oxides into dimers via O-H⋯O hydrogen bonds, forming a three-dimensional network along [101], which is additionally stabilized by weak C-H⋯O inter-molecular inter-actions. In each mol-ecule, the saturated six-membered rings exist in a conformation inter-mediate between a h ...[more]

PMID: 21580641

Similar Datasets

5,6,7,8-Tetra-hydro-quinolin-8-one.

Project description:In the quinoline fused-ring system of the title compound, C(9)H(9)NO, the pyridine ring is planar to within 0.011?(3)?Å, while the partially saturated cyclo-hexene ring adopts a sofa conformation with an asymmetry parameter ?C(s)(C6) = 1.5?(4)°. There are no classical hydrogen bonds in the crystal structure. Mol-ecules form mol-ecular layers parallel to (100) with a distance between the layers of a/2 = 3.468?Å.

| S-EPMC3120345 | biostudies-literature

Ethyl 4-(4-chloro-phen-yl)-2-methyl-5-oxo-5,6,7,8-tetra-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C19H18ClNO3, the non-aromatic part of the fused ring system adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angle between the pyridine and benzene rings is 56.98 (3)°. In the crystal, mol-ecules are linked into double layers parallel to (100) by a network of weak C-H⋯O inter-actions.

| S-EPMC3770395 | biostudies-literature

(4S)-3-Methyl-5,6,7,8-tetra-hydro-4H-spiro-[[1,2]oxazolo[5,4-b]quinoline-4,3'-indole]-2',5-dione.

Project description:In the title compound, C18H15N3O3, the dihedral angle between the mean planes of the quinoline and indole ring systems [r.m.s. deviations = 0.189 (2) and 0.027 (2) Å, respectively] is 88.65 (5)°. The cyclo-hexene ring of the quinoline ring system adopts an envelope conformation with the central -CH2- C atom as the flap. In the crystal, mol-ecules are linked by two pairs of N-H⋯O hydrogen bonds, forming inversion dimers, and enclosing R 2 (2)(14) ring motifs. This arrangement results in the formation of chains propagating along [100].

| S-EPMC3998324 | biostudies-literature

(4S)-5'-Chloro-3,7,7-trimethyl-5,6,7,8-tetra-hydro-4H-spiro-[1,2-oxazolo[5,4-b]quinoline-4,3'-indole]-2',5-dione.

Project description:In the title compound, C20H18ClN3O3, the five- and six-membered heterocycles fused through a spiro C atom are inclined to each other at an angle of 87.4 (1)°. In the tricyclic ring system, the cyclo-hexene ring adopts an envelope conformation with the spiro atom as the flap. In the crystal, two sets of N-H⋯O hydrogen bonds link the mol-ecules into columns containing centrosymmetric R 2 (2)(7) ring motifs and propagating along the b-axis direction.

| S-EPMC3998327 | biostudies-literature

3,5,5,6,8,8-Hexamethyl-5,6,7,8-tetra-hydro-2-naphthoic acid (AHTN-COOH).

Project description:The title compound, C(17)H(24)O(2), is the product of a haloform reaction of 6-acetyl-1,1,2,4,4,7-hexa-methyl-tetra-line (AHTN). The compound is a racemic mixture with a disorder in its aliphatic ring [occupany ratio 0.683 (4):0.317 (4)] due to two possible half-chair forms. The carb-oxy-lic acid unit is slightly twisted out of coplanarity with the aromatic system [dihedral angle = 29.26 (6)°]. In the crystal, pairs of short classical inter-molecular O-H⋯O hydrogen bonds link pairs of mol-ecules around a center of symmetry.

| S-EPMC2983290 | biostudies-literature

8-(4-Chloro-benzyl-idene)-4-(4-chloro-phen-yl)-2-phenyl-5,6,7,8-tetra-hydro-quinoline.

Project description:In the crystal structure of the title compound, C(28)H(21)Cl(2)N, ?-? inter-actions link pairs of mol-ecules into centrosymmetric dimers with a distance of 3.756?(3)?Å between the centroids of the pyridine rings. Weak inter-molecular C-H?Cl hydrogen bonds further link these dimers into chains propagating along [01]. The pyridine ring forms dihedral angles of 21.52?(1) and 55.87?(2)°, respectively, with the phenyl ring and the 4-chlorophenyl ring.

| S-EPMC2979525 | biostudies-other

5,6,7,8-Tetra-hydro-naphthalene-1-carboxylic acid.

Project description:In the mol-ecule of the title compound, C(11)H(12)O(2), the cyclo-hexane ring adopts a half-chair conformation. In the crystal structure, mol-ecules are linked into centrosymmetric dimers by pairs of O-H?O hydrogen bonds, and the dimers are linked together by ?-? inter-actions [centroid-centroid distance = 3.8310?(13)?Å] and C-H?O bonds.

| S-EPMC2971897 | biostudies-other

2-Phenyl-5,6,7,8-tetra-hydro-imidazo[2,1-b][1,3]benzo-thia-zole.

Project description:The title compound, C15H14N2S, crystallizes with two independent mol-ecules in the asymmetric unit. The central imidazo[2,1-b][1,3]benzo-thia-zole unit is planar (r.m.s. deviations of 0.010 and 0.008?Å for the two independent mol-ecules). The fused tetra-hydro-hexane ring adopts a half-chair conformation. The phenyl substituent is twisted by 16.96?(13) and 22.89?(12)° relative to the central imidazo[2,1-b][1,3]benzo-thia-zole unit in the two mol-ecules. In the crystal, there are no significant intermolecular interactions present.

| S-EPMC4051062 | biostudies-literature

1,3,7-Trimethyl-2,4-dioxo-1,2,3,4-tetra-hydro-pteridine-6-carboxylic acid hemihydrate.

Project description:In the title compound, C(10)H(10)N(4)O(4)·0.5H(2)O, the two rings of the pteridine system are nearly coplanar [dihedral angle = 4.25?(9)°]. The atoms of the carboxyl group are also coplanar with the pteridine unit [r.m.s. deviation from the mean plane of the pteridine skeleton = 0.092?(2)?Å]. In the crystal, the presence of the water molecule of crystallization (O atom site symmetry 2) leads to a hydrogen-bonding pattern different from the one shown by many carboxylic acid compounds (dimers formed through O-H?O hydrogen bonds between neighbouring carboxyl groups): in the present structure, the water mol-ecule, which lies on a binary axis, acts as a bridge between two mol-ecules, forming a hydrogen-bonded dimer. In addition to the hydrogen bonds, there are ?-? ring stacking inter-actions involving the pyrimidine and pyrazine rings [centroid-centroid distance = 3.689?(1)Å], and two different pyrazine rings [centroid-centroid distance = 3.470?(1)Å]. Finally, there is a C-O?? contact involving a carboxyl-ate C-O and the pyrimidine ring with a short O?Cg distance of 2.738?(2)?Å.

| S-EPMC2983745 | biostudies-literature

Crystal structure of 1-methane-sulfonyl-1,2,3,4-tetra-hydro-quinoline.

Project description:In the title compound, C10H13NO2S, the heterocyclic ring adopts a half-chair conformation and the bond-angle sum at the N atom is 347.9°. In the crystal, inversion dimers linked by pairs of C-H⋯O hydrogen bonds generate R 2 (2)(8) loops.

| S-EPMC4331909 | 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