Browse
Submit Data
Databases
API
Help

Dataset Information

12 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

2-Isopropyl-3-methyl-quinoxaline 1,4-dioxide.

ABSTRACT: In the title compound, C(12)H(14)N(2)O(2), the quinoxaline ring system and the C atoms of the methylene and methyl substituents lie on a mirror plane. The crystal packing is stabilized by weak ?-? inter-actions [centroid-centroid distance = 3.680?(7)?Å].

SUBMITTER: Li JY

PROVIDER: S-EPMC3007200 | biostudies-literature | 2010 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

2-Isopropyl-3-methyl-quinoxaline 1,4-dioxide.

Li Jian-Ye JY Sun Tao T Hao Ai-You AY Qiao Hongwei H Xin Feifei F

Acta crystallographica. Section E, Structure reports online 20100703 Pt 8

In the title compound, C(12)H(14)N(2)O(2), the quinoxaline ring system and the C atoms of the methylene and methyl substituents lie on a mirror plane. The crystal packing is stabilized by weak π-π inter-actions [centroid-centroid distance = 3.680 (7) Å]. ...[more]

PMID: 21588239

Similar Datasets

2-Methyl-pyrazine 1,4-dioxide.

Project description:The title compound, C(5)H(6)N(2)O(2), was prepared from 2-methyl-pyrazine, acetic acid and hydrogen peroxide. In the crystal, ?-? stacking inter-actions between neighboring mol-ecules are observed, with a centroid-centroid distance of 3.7370?Å, an inter-planar distance of 3.167?Å, and a slippage of 1.984?Å. Each mol-ecule is linked to four neighbors through C-H?O hydrogen-bonding inter-actions, forming one-dimensional ribbons.

| S-EPMC2971871 | biostudies-other

Synthesis, crystal structures and Hirshfeld surface analysis of 1,4-dibenzyl-6-methyl-1,4-di-hydro-quinoxaline-2,3-dione.

Project description:The title quinoxaline mol-ecule, C23H20N2O2, is not planar, the dihedral angle angle between the mean planes of the benzene rings being 72.54?(15)°. In the crystal, mol-ecules are connected into chains extending parallel to (10) by weak C-H?O hydrogen bonds. Weak C-H?? inter-actions link the chains, forming a three-dimensional network structure. Hirshfeld surface analysis revealed that the most important contributions for the crystal packing are from H?H (48.7%), H?C/C?H (32.0%), H?O/O?H (15.4%), C?C (1.9%), H?N/N?H (1.1%) contacts.

| S-EPMC7405587 | biostudies-literature

1-(1-Carboxy-methyl-1,4-anhydro-2,3-O-isopropyl-idene-?-d-erythrofuranos-yl)thymine.

Project description:X-Ray crystallography unequivocally determined the stereochemistry of the thymine base in the title compound, C(14)H(18)N(2)O(7). The absolute stereochemistry was determined from the use of d-ribose as the starting material. There are two independent mol-ecules in the asymmetric unit (Z' = 2) which exist as N-H?O hydrogen-bonded pairs in the crystal structure.

| S-EPMC2979716 | biostudies-literature

[(2R,5R,6S,9R)-6-Isopropyl-9-methyl-1,4-dioxaspiro-[4.5]decan-2-yl]methyl 4-bromo-benzoate.

Project description:The title compound, C(20)H(27)BrO(4), a 4-bromo-benzoyl derivative of a stereoisomer of glycerol menthonide, synthesized as part of a study of 3-carbon stereochemical moieties, crystallizes with two crystallographically independent mol-ecules in the asymmetric unit, the two mol-ecules differing only in one of the C-O-C-C torsion angles around the ester O atom [-106.5 (7) and 146.1 (6)°]. The two mol-ecules are crystallographically related by a pseudotranslation along the (011) diagonal of the unit cell, emulating a primitive monoclinic cell of half the volume. The translational symmetry is broken by the 4-bromo-benzoate groups. The crystallographic assignment of the absolute stereochemistry is consistent with having started with (-)-menthone, the acetal C atom is R and the secondary alcohol is R. This brings the bromo-benzoate into approximately the same plane as the menthyl ring and cis to the isopropyl group. The glycerol menthonide sections of the molecules interact with each other via C-H⋯O interactions, leading to the formation of chains either A or B molecules that stretch parallel to [010], forming column-shaped double chains. Interactions between neighboring columns are limited to van der Waals contacts.

| S-EPMC3051951 | biostudies-literature

1,4-Dihydro-benzo[g]quinoxaline-2,3-dione.

Project description:The title compound, C12H8N2O2, was prepared by the reaction of the diethyl ester of naphthalene-bis-(oxamate) with tert-BuNH2. The mol-ecule is nearly planar, with an r.m.s. deviation of 0.017?Å from the plane through all 16 non-H atoms. In the crystal, a three-dimensional network is formed, composed of layers of mol-ecules along the b- and c-axis directions, due to the formation of inter-molecular N-H?O hydrogen bonds, as well as of chains along the a-axis direction due to parallel displaced sandwich-type ?-? inter-actions with average distances between the inter-acting mol-ecules in the range 3.35-3.40?Å.

| S-EPMC3589036 | biostudies-literature

2,5-Dimethyl-pyrazine 1,4-dioxide.

Project description:The title compound, C(6)H(8)N(2)O(2), was prepared from 2,5-dimethyl-pyrazine, acetic acid, and hydrogen peroxide. The 2,5-dimethyl-pyrazine 1,4-dioxide mol-ecule is located on an inversion center. π-π inter-actions between neighboring 2,5-dimethyl-pyrazine 1,4-dioxide mol-ecules are observed with an inter-planar distance of 3.191 Å. Each 2,5-dimethyl-pyrazine 1,4-dioxide mol-ecule is linked to four neighboring N-oxide mol-ecules through C-H⋯O hydrogen-bonding inter-actions, forming two-dimensional layers.

| S-EPMC2971924 | biostudies-literature

1,4-Dihydroxy-quinoxaline-2,3(1H,4H)-dione.

Project description:The asymmetric unit of the title compound, C(8)H(6)N(2)O(4), contains one half-mol-ecule; a twofold rotation axis bisects the molecule. The quinoxaline ring is planar, which can be attributed to electron delocalization. In the crystal structure, inter-molecular O-H?O hydrogen bonds link the mol-ecules into R(2) (2)(10) motifs, leading to layers, which inter-act via phen-yl-phenyl inter-actions (C?C distances in the range 3.238-3.521?Å).

| S-EPMC2960817 | biostudies-other

2-Methyl-3-(n-octylsulfan-yl)quinoxaline.

Project description:All the non-H atoms of the title compound, C(17)H(24)N(2)S, lie almost in a common plane (r.m.s. deviation = 0.049?Å). The octyl chain adopts an all-trans conformation.

| S-EPMC2983786 | biostudies-literature

(Butane-1,3-diyne-1,4-diyl)bis-(tri-isopropyl-silane).

Project description:The mol-ecule of the title compound, C(22)H(42)Si(2), lies on a center of inversion, and the triisopropyl-silyl groups are staggered.

| S-EPMC3007236 | biostudies-literature

N-Isopropyl-3-methyl-2-nitro-benzamide.

Project description:In the title compound, C(11)H(14)N(2)O(3), the bond lengths and angles are within normal ranges. Weak inter-molecular N-H?O inter-actions link the mol-ecules into chains along the a axis. A non-classical intra-molecular C-H?O inter-action (nitro O atom and a H atom of the nearest methyl group) is found, forming a six-membered ring with a twisted conformation. This six-membered ring has a twisted conformation.

| S-EPMC2970120 | 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