Browse
Submit Data
Databases
API
Help

Dataset Information

33 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Hydr-oxy-3,3-dimethyl-7-nitro-3,4-dihydro-isoquinolin-1(2H)-one.

ABSTRACT: In the title compound, C(11)H(12)N(2)O(4), a new hydroxamic acid which belonging to the isoquinole family, the heterocyclic ring adopts a half-chair conformation. The nitro group is essentially coplanar with the aromatic ring. Inter-molecular O-H?O hydrogen bonds assemble the mol-ecules around inversion centres to form pseudo-dimers.

SUBMITTER: Ben Salah H

PROVIDER: S-EPMC2961355 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Hydr-oxy-3,3-dimethyl-7-nitro-3,4-dihydro-isoquinolin-1(2H)-one.

Ben Salah Hassen H Kammoun Majed M Hamdi Besma B Bohé Luis L Damak Mohamed M

Acta crystallographica. Section E, Structure reports online 20080510 Pt 6

In the title compound, C(11)H(12)N(2)O(4), a new hydroxamic acid which belonging to the isoquinole family, the heterocyclic ring adopts a half-chair conformation. The nitro group is essentially coplanar with the aromatic ring. Inter-molecular O-H⋯O hydrogen bonds assemble the mol-ecules around inversion centres to form pseudo-dimers. ...[more]

PMID: 21202569

Similar Datasets

3,3-Dimethyl-9-phenyl-3,4-dihydro-acridin-1(2H)-one.

Project description:In the mol-ecule of the title compound, C(21)H(19)NO, the terminal saturated six-membered ring of the dihydro-acridine unit adopts an envelope conformation, while the other two fused rings are nearly coplanar, with a dihedral angle of 2.61 (3)°. The coplanar ring system is oriented with respect to the phenyl ring at a dihedral angle of 74.58 (3)°. In the crystal structure, there is a C-H⋯π contact between the central ring of the dihydro-acridine system and the phenyl ring and a π-π contact between the two central rings [centroid-centroid distance = 3.809 (1) Å].

| S-EPMC2962177 | biostudies-literature

5-Hydr-oxy-1-methyl-3,4-dihydro-2H-pyrrolium hydrogensulfate.

Project description:The title compound, C(5)H(10)NO(+)·HSO(4) (-), has been synthesized by reaction of 1-methyl-pyrrolidin-2-one with H(2)SO(4) in a 1:1 molar ratio. The substituted pyrrolium ring adopts an envelope conformation. The hydrogensulfate anions form infinite helical chains parallel to the a axis via strong O-H⋯O hydrogen bonds. The pyrrolium cations are pendant from the chains. These cations are the hydrogen donors in the strong O-H⋯O hydrogen bonds to the hydrogensulfates. In addition, there are weak C-H⋯O hydrogen bonds in the structure.

| S-EPMC2962183 | biostudies-literature

2-(4-Meth-oxy-benzyl-idene)-4,4-dimethyl-3,4-dihydro-naphthalen-1(2H)-one.

Project description:The title compound C(20)H(20)O(2), has the exocyclic C=C double bond in an E configuration. The two benzene rings form a dihedral angle of 72.92?(6)°.

| S-EPMC3011461 | biostudies-literature

7-Meth-oxy-3,4-dihydro-naphthalen-1(2H)-one.

Project description:In the title compound, C(11)H(12)O(2), the six-membered ketone ring fused to the 7-meth-oxy benzene ring adopts a slightly distorted envelope configuration with the central methyl-ene C atom being the flap. The crystal packing is stabilized by weak inter-molecular C-H⋯O and C-H⋯π inter-actions, which lead to supra-molecular layers in the bc plane.

| S-EPMC3152045 | biostudies-literature

(1E)-6-Meth-oxy-3,4-dihydro-naphthalen-1(2H)-one oxime.

Project description:In the crystal structure of the title compound, C(11)H(13)NO(2), the mol-ecules are paired into centrosymmetric dimers via inter-molecular O-H⋯N hydrogen bonds.

| S-EPMC2983376 | biostudies-literature

(E)-4-(4-Hydr-oxy-3-nitro-benzyl-idene-amino)-1,5-dimethyl-2-phenyl-1H-pyrazol-3(2H)-one.

Project description:In the title compound, C(18)H(16)N(4)O(4), the dihedral angles between the central pyrazole ring and the pendant substituted and unsubstituted aromatic rings are 4.73?(12) and 44.24?(14)°, respectively. An intra-molecular O-H?O hydrogen bond occurs. In the crystal structure, an inter-molecular C-H?O inter-action may help to consolidate the packing and a short intra-molecular C-H?O contact also occurs.

| S-EPMC2959356 | biostudies-literature

3,3'-(Ethane-1,2-diyl)bis(6-meth-oxy-3,4-dihydro-2H-1,3-benzoxazine) mono-hydrate.

Project description:The asymmetric unit of the title compound, C(20)H(24)N(2)O(4)·H(2)O, contains one half-organic mol-ecule (an inversion centre generates the other half of the mol-ecule) and a half-mol-ecule of water (the O atom has site symmetry 2). The near planarity of the fused-benzene ring is illustrated by the very small deviations of all the atoms from the plane [largest deviation = 0.0092 (11) Å. The six-membered N,O-containing ring adopts a half-chair conformation. The observed N-CH(2) and CH(2)-O bond lengths can be correlated to the manifestation of an anomeric effect in the N-CH(2)-O unit. In the crystal, the mol-ecules are connected into zigzag chains parallel to [001] through O-H⋯N hydrogen bonds formed between the oxazinic N atom and the solvent water mol-ecule. The chains are consolidated by C-H⋯O inter-actions.

| S-EPMC3435746 | biostudies-literature

3,3'-Ethyl-enebis(3,4-dihydro-6-chloro-2H-1,3-benzoxazine).

Project description:The asymmetric unit of the title compound, C(18)H(18)Cl(2)N(2)O(2), contains one half of an independent mol-ecule, the other half being generated via a centre of inversion at the mol-ecular centroid. In the crystal structure, mol-ecular chains are formed through non-classical C-H? O hydrogen bonds between an axial H atom of the oxazine ring and the O atom of a neighbouring mol-ecule.

| S-EPMC2979041 | biostudies-literature

Methyl 3-hydr-oxy-4-oxo-3,4-dihydro-2H-1,2-benzothia-zine-3-carboxyl-ate 1,1-dioxide monohydrate.

Project description:In the mol-ecule of the title compound, C(10)H(9)NO(6)S·H(2)O, the benzothia-zine ring adopts an envelope conformation. An intra-molecular N-H?O hydrogen bond results in the formation of a nonplanar five-membered ring which has a twisted conformation. In the crystal structure, inter-molecular N-H?O, O-H?O and C-H?O hydrogen bonds link the mol-ecules to form a three-dimensional network. There is a ?-? contact between the benzene rings [centroid-centroid distance = 3.972?(2)?Å].

| S-EPMC2959447 | biostudies-literature

3,3'-(Ethane-1,2-di-yl)bis-(3,4-dihydro-2H-1,3-benzoxazine).

Project description:The title compound, C(18)H(20)N(2)O(2), was prepared by Mannich-type reaction of phenol, ethane-1,2-diamine and formaldehyde. The heterocyclic rings adopt half-chair conformations. The acyclic methyl-ene groups attached to the N atoms are in an axial position. In the crystal, weak C-H?O hydrogen bonds link the mol-ecules into dimers. These dimers are further connected via C-H?? contacts.

| S-EPMC3254492 | 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