Browse
Submit Data
Databases
API
Help

Dataset Information

17 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Rac-(E)-3-[1-(2-Chloro-phen-yl)eth-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

ABSTRACT: In the title compound, C(12)H(15)ClN(4)O(3), which has potential insecticidal activity, the oxadiazine ring and the benzene ring make a dihedral angle of 84.63?(2)° to one another. The crystal packing involves weak inter-molecular C-H?O hydrogen bonds.

SUBMITTER: Li CC

PROVIDER: S-EPMC3008131 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

rac-(E)-3-[1-(2-Chloro-phen-yl)eth-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

Li Cong-Cong CC Zhong Yuan-Yuan YY Xu Liang-Zhong LZ

Acta crystallographica. Section E, Structure reports online 20100828 Pt 9

In the title compound, C(12)H(15)ClN(4)O(3), which has potential insecticidal activity, the oxadiazine ring and the benzene ring make a dihedral angle of 84.63 (2)° to one another. The crystal packing involves weak inter-molecular C-H⋯O hydrogen bonds. ...[more]

PMID: 21588776

Similar Datasets

(E)-3-[1-(2,4-Difluoro-phen-yl)eth-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

Project description:The 1,3,5-oxadiazinane ring in the title compound, C(12)H(14)F(2)N(4)O(3), has a conformation inter-mediate between half-chair and screw-boat. The crystal structure is stabilized by weak inter-molecular C-H?O hydrogen bonds. Weak ?-? inter-actions are indicated by the relatively long centroid-centroid distance of 3.9199?(12)?Å and inter-planar distance of 3.803?Å between symmetry-related benzene rings from neighbouring mol-ecules.

| S-EPMC3007461 | biostudies-literature

(E)-1-[1-(4-Chloro-phen-yl)eth-yl]-3,5-dimethyl-N-nitro-1,3,5-triazinan-2-imine.

Project description:In the title compound, C(13)H(18)ClN(5)O(2), the 1,3,5-triazinane ring exhibits an envelope conformation with an E form. The chloro-phenyl ring and the nitro group are each twisted with respect to the mean plane of the triazinane ring, making dihedral angles of 67.30?(9) and 83.54?(8)°, respectively. In the crystal, weak inter-molecular C-H?O hydrogen bonds build up a corrugated layer parallel to the (101) plane.

| S-EPMC3011515 | biostudies-literature

3-[(E)-3,7-Dimethyl-octa-2,6-dien-yl]-5-methyl-N-nitro-1,3,5-oxadiazinan-4-imine.

Project description:The title compound, C(14)H(24)N(4)O(3), was synthesized by the reaction of geranyl and 3-methyl-4-nitro-imino-1,3,5-oxadiazinane. In the crystal structure, mol-ecules are assembled by weak inter-molecular C-H?O hydrogen bonds. The nitryl and the long carbon chain are located on the same side of the C=N bond due to the two weak intra-molecular C-H?N hydrogen bonds; the configuration of the oxadiazinane is Z.

| S-EPMC2961447 | biostudies-other

3-[(2-Chloro-1,3-thia-zol-5-yl)meth-yl]-5-methyl-1,3,5-oxadiazinan-4-one.

Project description:In the title compound, C(8)H(10)ClN(3)O(2)S, the oxadiazinane ring is in a sofa conformation with the ring O atom deviating from the best plane of the remaining five atoms by 0.636?(2)?Å. A short intra-molecular C-S?O=C contact [S?O 3.122?(2)?Å, C-S?O 80.0?(2)°] is observed between the two mol-ecular fragments bridged by the methyl-ene group. In the crystal, C-H?O hydrogen bonds link mol-ecules, forming chains along the b axis.

| S-EPMC3515215 | biostudies-literature

rac-1-(Furan-2-ylmeth-yl)-N-nitro-5-(oxolan-2-ylmeth-yl)-1,3,5-triazinan-2-imine.

Project description:In the title compound C(13)H(19)N(5)O(4), which belongs to the insecticidally active neonicotinoid group of compounds, the triazane ring exhibits a half-chair conformation. The large discrepancy between the two nitro O-N-N bond angles [116.1 (2) and 123.98 (19)°] may be attributed to intra-molecular N-H⋯O hydrogen bonding involving one of the nitro O atoms as the acceptor. The delocalization of the electrons extends as far as the nitro group, forming coplanar π-electron networks. In the crystal, inversion dimers lined by pairs of N-H⋯O hydrogen bonds occur.

| S-EPMC2983308 | biostudies-literature

2-Chloro-N-[(4-chloro-phen-yl)(phen-yl)meth-yl]-N-[2-(4-nitro-1H-imidazol-1-yl)eth-yl]ethanamine.

Project description:In the title compound, C(20)H(20)Cl(2)N(4)O(2), the nitro-imidazole ring makes dihedral angles of 17.00 (1) and 60.45 (11)° with the phenyl and chloro-phenyl rings, respectively. The three-coordinate N atom connected to two methyl-ene and one methine C atoms shows pyramidal coordination.

| S-EPMC3051753 | biostudies-literature

1-[2-(2-Bromo-phen-yl)eth-yl]-4-chloro-2-nitro-benzene.

Project description:In the title mol-ecule, C(14)H(11)BrClNO(2), the dihedral angle between the mean planes of the bromo-substitued benzene and the chloro-substituted benzene rings is 1.8?(4) °. The nitro group is twisted by 15.8?(6)° from the mean plane of the benzene ring to which it is attached. The crystal packing is influenced by weak inter-molecular C-H?O inter-actions and weak ?-? stacking inter-actions [centroid-centroid distances = 3.903?(2), 3.596?(2) and 3.903?(2)?Å].

| S-EPMC3011469 | biostudies-literature

rac-Eth-yl(phen-yl)phosphinic acid.

Project description:The crystal structure of the title compound, C8H11O2P, features O-H⋯O hydrogen bonds, which link mol-ecules related by the b-glide plane into chains along [010].

| S-EPMC3589060 | biostudies-literature

rac-4-(4-Chloro-phen-yl)-2-methyl-amino-3-nitro-5,6,7,8-tetra-hydro-4H-chromen-5-one.

Project description:The title compound, C16H15ClN2O4, contains a chiral centre and crystallizes as a racemate. The methyl-ene group β-positioned to the carbonyl group is partially (21%) disordered. It flips to the opposite sides of the corresponding six-membered carbocycle by -0.304 (3) and 0.197 (11) Å, producing alternative envelope conformations. The planes of the pyran and chloro-phenyl rings form a dihedral angle of 86.25 (9)°. The mol-ecular structure is characterized by an intra-molecular N-H⋯O inter-action, which generates an S(6) ring motif. The corresponding amino N atom deviates from the plane of the pyran ring by 0.1634 (19) Å. In the crystal, mol-ecules are linked via C-H⋯O hydrogen bonds, forming C(8) chains running parallel to the b-axis direction. The crystal structure also features C-H⋯π inter-actions.

| S-EPMC3772485 | biostudies-literature

N-{(1Z)-1-[(6-Chloro-pyridin-3-ylmeth-yl)(eth-yl)amino]-3-(3-chloro-phen-yl)-2-nitro-5-oxohex-1-en-yl}-N-methyl-acetamide.

Project description:In the title compound, C(23)H(26)Cl(2)N(4)O(4),the dihedral angle between the mean planes of the pyridine and 3-chloro-phenyl rings is 22.63?(2)°. The nitro group is in a Z conformation.

| S-EPMC3515311 | 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