Browse
Submit Data
Databases
API
Help

Dataset Information

43 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4-[(2,4-Dimethyl-1,3-oxazol-5-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

ABSTRACT: In the title isoquinolinedione derivative, C(16)H(16)N(2)O(4), the piperidine ring in the tetra-hydro-isoquinoline unit adopts a half-boat conformation. The essentially planar oxazole ring [maximum deviation = 0.004 (2) Å] is inclined at a dihedral angle of 36.00 (8)° to the tetra-hydro-isoquinoline unit. In the crystal structure, pairs of inter-molecular C-H⋯O and O-H⋯N inter-actions link the mol-ecules into chains incorporating R(2) (2)(9) ring motifs. Two neighbouring chains are further inter-connected by inter-molecular C-H⋯O inter-actions into chains two mol-ecules wide along the a axis.

SUBMITTER: Fun HK

PROVIDER: S-EPMC2983926 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

4-[(2,4-Dimethyl-thia-zol-5-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

Project description:In the title isoquinoline-dione derivative, C(16)H(16)N(2)O(3)S, the piperidine ring in the tetra-hydro-isoquinoline ring system adopts a distorted envelope conformation. The thia-zole ring is essentially planar [maximum deviation = 0.004?(1)?Å] and is inclined at a dihedral angle of 31.08?(3)° with respect to the mean plane through the tetra-hydro-isoquinoline ring system. In the crystal structure, inter-molecular O-H?O and C-H?O inter-actions link adjacent mol-ecules into a three-dimensional extended network. The crystal structure is further stabilized by weak C-H?? inter-actions.

| S-EPMC2984028 | biostudies-literature

4-[(2,5-Dimethyl-1,3-thia-zol-4-yl)meth-yl]-4-hydr-oxy-2-methyl-isoquinoline-1,3(2H,4H)-dione.

Project description:In the title isoquinoline-dione compound, C(16)H(16)N(2)O(3)S, the piperidine ring in the tetra-hydro-isoquinoline ring system adopts a half-boat conformation. The essentially planar thia-zole ring [maximum deviation = 0.007?(2)?Å] makes a dihedral angle of 34.49?(7)° with the mean plane through the tetra-hydro-isoquinoline ring system. In the crystal structure, two neighbouring mol-ecules are linked via pairs of O-H?N and C-H?O hydrogen bonds into inversion-related dimers incorporating R(2) (2)(9) hydrogen-bond ring motifs. These dimers are further linked by weak inter-molecular C-H?? inter-actions.

| S-EPMC2983771 | biostudies-literature

5-Butyl-amino-2-[2-(dimethyl-amino)eth-yl]-1H-benz[de]isoquinoline-1,3(2H)-dione.

Project description:The title compound, C(20)H(25)N(3)O(2), is a new amonafide analogue, which exhibits anti-tumor activity. The asymmetric unit contains two mol-ecules with similar conformations for the substituted aliphatic chains. The two independent mol-ecules form dmers through N-H?N hydrogen bonds. The crystal structure is stabilized via ?-? stacking inter-actions, the shortest centroid-centroid separation between six-membered rings being 3.673?(2)?Å.

| S-EPMC2979579 | biostudies-literature

2-(2,3-Dimethyl-phen-yl)-1H-isoindole-1,3(2H)-dione.

Project description:In the title compound, C(16)H(13)NO(2), the 2,3-dimethyl-phenyl group and the 1H-isoindole-1,3(2H)-dione group are essentially planar, with r.m.s. deviations of 0.006 and 0.013 Å, respectively, and are oriented at an angle of 78.19 (3)° with respect to each other. In the crystal, weak C-H⋯O inter-actions link the mol-ecules, forming a zigzag chain parallel to the b axis. Futhermore, C-H⋯π inter-actions are present between the C-H group of isoindole and the 2,3-dimethyl-phenyl benzene ring. The H atoms of the ortho-methyl group are statistically disordered over two positions. Such disorder might be related to the antagonism between intra-molecular steric repulsions and inter-molecular C-H⋯O inter-actions.

| S-EPMC3007846 | biostudies-literature

4-[(Dimethyl-amino)methyl-idene]-2-(4-nitro-phen-yl)-1,3-oxazol-5(4H)-one.

Project description:The title mol-ecule, C(12)H(11)N(3)O(4), is essentially planar, the r.m.s. deviation for all non-H atoms being 0.068?Å. An intra-molecular C-H?N hydrogen bond occurs. The crystal packing is dominated by ?-? inter-actions [shortest centroid-centroid distance = 3.6312?(16)?Å], which lead to supra-molecular chains that are linked into a three-dimensional network via C-H?O contacts. The crystal was found to be a non-merohedral twin (twin law -1 0 0/0 -1 0/ 0.784 0 1), the fractional contribution of the minor component being approx-imately 22%.

| S-EPMC2979566 | 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-literature

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⋯π inter-actions, forming a three-dimensional structure.

| S-EPMC3793798 | biostudies-literature

5,5'-[(2,4-Dichloro-phen-yl)methyl-ene]bis-(2,2-dimethyl-1,3-dioxane-4,6-dione).

Project description:The title compound, C(19)H(18)Cl(2)O(8), was prepared by the reaction of 2,2-dimethyl-1,3-dioxane-4,6-dione and 2,4-dichloro-benzaldehyde in ethanol. The two 1,3-dioxane rings exhibit boat conformations. In the crystal, mol-ecules are linked by weak inter-molecular C-H?O and C-H?Cl hydrogen bonds, forming chains parallel to the a axis.

| S-EPMC3212288 | biostudies-literature

3-{[3-(4-Chloro-phen-yl)-4,5-dihydro-1,2-oxazol-5-yl]meth-yl}-1,5-dimethyl-1H-1,5-benzodiazepine-2,4(3H,5H)-dione.

Project description:The seven-membered ring of the title mol-ecule, C(21)H(20)ClN(3)O(3), adopts a boat-shaped conformation (with the C atoms of the fused-ring as the stern and the methine C atom as the prow). The substituent at the 3-position occupies an equatorial position; its five-membered ring is approximately planar (r.m.s. deviation = 0.081 Å), and is aligned at 14.5 (1)° with respect to the chloro-phenyl ring to which it is connected.

| S-EPMC3052140 | biostudies-literature

5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetra-hydropyrimidin-5-yl)-1,3-dimethyl-1H-chromeno[2,3-d]pyrim-idine-2,4(3H,5H)-dione 3.5-hydrate.

Project description:The title compound, C19H19N5O5·3.5H2O, crystallizes with 3.5 mol-ecules of water in the asymmetric unit, one of which lies on a mirror plane. One of the water mol-ecules links the mol-ecules, forming centrosymmetric dimers. These dimers are then linked through further N-H⋯O and O-H⋯O hydrogen bonding, leading to the observed three-dimensional structure.

| S-EPMC3685110 | 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