Browse
Submit Data
Databases
API
Help

Dataset Information

7 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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].

SUBMITTER: Govindan E

PROVIDER: S-EPMC3998324 | biostudies-other | 2014 Feb

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Govindan E E Yuvaraj P S PS Reddy B S R BS Bangaru Sudarsan Alwar S S Subbiahpandi A A

Acta crystallographica. Section E, Structure reports online 20140118 Pt 2

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 forma ...[more]

PMID: 24764885

Similar Datasets

(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

Ethyl 2-amino-7,7-dimethyl-2',5-dioxo-spiro-[5,6,7,8-tetra-hydro-4H-chromene-4,3'(2'H)-1H-indole]-3-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(21)H(22)N(2)O(5), the indole system and the spiro-pyran ring are almost planar [maximum deviations of 0.0447?(17) and 0.0781?(17)?Å, respectively]; the dihedral angle between them is 84.6?(3)°. The remaining six-membered ring adopts a twisted conformation. Intra-molecular N-H?O hydrogen bonds occur. In the crystal structure, intera-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2979861 | biostudies-other

1,3-Dimethyl-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[c]thio-phene-4,8-dione.

Project description:In the title compound, C(11)H(12)O(2)S, the C and S atoms of the central thio-phene and the methyl groups, and the two carbonyl groups of the cyclo-hepta-nedione are almost coplanar [maximum deviation from the mean plane = 0.221?(2)?Å]. The packing is stabilized by ?-? inter-actions between the conjugated thio-phenes, the shortest centroid-centroid distance between thio-phene rings being 3.9759?(10)?Å.

| S-EPMC3011565 | biostudies-literature

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

Project description: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.

| S-EPMC2984073 | biostudies-literature

(4S*)-2-Methyl-amino-3-nitro-4-(4-nitro-phen-yl)-5,6,7,8-tetra-hydro-4H-chromen-5-one.

Project description:The title compound, C16H15N3O6, is asymmetric with a chiral centre located in the pyran ring and crystallizes as a racemate. The six-membered carbocyclic ring adopts an envelope conformation with the central CH2 C atom as the flap. The amine N atom deviates from the mean plane of the pyran ring by 0.1365?(15)?Å. The nitro-phenyl ring is almost orthogonal to the pyran ring and the mean plane of the six-membered carbocyclic ring, the dihedral angle between their mean planes being 88.30?(7) and 87.61?(8)°, respectively. The mol-ecular structure is stabilized by an intra-molecular N-H?O hydrogen bond, which generates an S(6) ring motif. In the crystal, mol-ecules are linked via C-H?O hydrogen bonds, forming infinite bands lying parallel to (-110) and composed of alternate R 2 (2)(24) and R 2 (4)(12) graph-set ring motifs. The crystal structure is further stabilized by C-H?? inter-actions, forming a three-dimensional structure.

| S-EPMC3884480 | biostudies-literature

1,2-Di-hydro-spiro-[carbazole-3(4H),2'-[1,3]dioxolane].

Project description:In the title compound, C(14)H(15)NO(2), the hydrogenated six-membered ring of the carbazole unit adopts a half-chair conformation and the dioxolane ring points to one side of the carbazole plane. Neighbouring mol-ecules form edge-to-face inter-actions in which the NH group is directed towards an adjacent carbazole unit, with a shortest H?C contact of 2.72?Å. These inter-actions arrange the mol-ecules into one-dimensional herringbone-type motifs, which pack so that the methyl-ene groups of the dioxolane ring lie over the face of a neighbouring carbazole unit with a shortest H?C contact of 2.85?Å.

| S-EPMC2968561 | biostudies-literature

(3aR,4S,7R,7aS)-2-Phenyl-4-propyl-3a,4,7,7a-tetra-hydro-1H-4,7-epithio-iso-indole-1,3-dione 8-oxide.

Project description:In the tetra-hydro-isoindole moiety of the title compound, C(17)H(17)NO(3)S, the six-membered ring assumes a boat configuration and the -S=O group bridges the prow and stern of the boat. The phenyl ring is oriented at a dihedral angle of 83.2?(1)° with respect to the pyrrole ring. In the crystal, inter-molecular C-H?O hydrogen bonds link the mol-ecules into a three-dimensional network. A weak C-H?? inter-action involving the phenyl ring is also found. The crystal studied was an inversion twin.

| S-EPMC3089067 | biostudies-literature

3',7',7'-Trimethyl-1'-phenyl-5',6',7',8'-tetra-hydro-spiro-[indoline-3,4'-(1H,4H-pyrazolo-[3,4-b]chromene)]-2,5'-dione.

Project description:The title spiro-oxindole compound, C(26)H(23)N(3)O(3), was prepared by the reaction of isatin, 3-methyl-1-phenyl-2-pyrazolin-5-one and 5,5-dimethyl-cyclo-hexane-1,3-dione in an ethanol solution. The fused cyclo-hexene ring adopts an envelope conformation. The dihedral angle between the aromatic and pyrazoline rings is 23.70?(8)°. An intra-molecular C-H?O inter-action occurs. The crystal structure is stabilized by N-H?N hydrogen-bonding inter-actions, leading to a zigzag chain along the b axis.

| S-EPMC3011720 | biostudies-literature

2-Hy-droxy-iso-quinoline-1,3(2H,4H)-dione.

Project description:The title mol-ecule, C9H7NO3, exists in the diketo form and the iso-quinoline unit is approximately planar (r.m.s. deviation = 0.0158?Å). In the crystal, mol-ecules are linked into inversion dimers through pairs of O-H?O hydrogen bonds and are further assembled into the (100) layers via stacking inter-actions [centroid-centroid distances = 3.460?(3) and 3.635?(4)?Å].

| S-EPMC3793799 | biostudies-other

2-(Benz-yloxy)iso-quinoline-1,3(2H,4H)-dione.

Project description:The title compound, C16H13NO3, exists in the keto form and the iso-quinoline system is essentially planar (mean deviation = 0.0424?Å). The dihedral angle between the aromatic rings is 4.2?(2)°. In the crystal, mol-ecules are linked via weak C-H?O hydrogen bonds and C-H?? inter-actions, forming a three-dimensional structure.

| S-EPMC3793798 | biostudies-other

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