Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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.

SUBMITTER: Kang TN

PROVIDER: S-EPMC2961447 | biostudies-other | 2008

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

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

Kang Tie-Niu TN Zhang Li L Ling Yun Y Yang Xin-Ling XL

Acta crystallographica. Section E, Structure reports online 20080524 Pt 6

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. ...[more]

PMID: 21202662

Similar Datasets

6-[(2E)-3,7-Dimethyl-octa-2,6-dien-1-yl]-5,7-dihy-droxy-8-(2-methyl-butano-yl)-4-phenyl-2H-chromen-2-one-6-[(2E)-3,7-dimethyl-octa-2,6-dien-1-yl]-5,7-dihy-droxy-8-(3-methyl-butano-yl)-4-phenyl-2H-chromen-2-one (1/1) from Mesua elegans.

Project description:The title co-crystal, C(30)H(34)O(5)·C(30)H(34)O(5), comprises a 1:1 mixture of two mostly superimposed mol-ecules with the same chemical formula that differ in the nature of the substituent (2-methyl-butanoyl or 3-methyl-butano-yl) bound at the exocyclic ketone. The lactone ring is close to planar (r.m.s. deviation = 0.058 Å) and the phenyl ring is twisted out of this plane [dihedral angle = 60.08 (9)°]. The geranyl substituent is almost normal to benzene ring to which it is connected [C-C-C(ar)-C(ar) (ar = aromatic) torsion angle = -87.8 (2)°]. Intra-molecular O-H⋯O and O-H⋯π inter-actions are formed. In the crystal, supra-molecular chains are formed along the a axis owing to C-H⋯O contacts, with the lactone carbonyl atom accepting two such bonds.

| S-EPMC3343921 | biostudies-literature

N'-[(1E,2E)-3,7-Dimethyl-octa-2,6-dien-1-yl-idene]pyridine-4-carbohydrazide.

Project description:In the title compound, C(16)H(21)N(3)O, the mol-ecule adopts an E conformation about the central C=N double bond. The 2-methyl-pent-2-ene group is disordered over two sets of sites, with a refined occupancy ratio of 0.785?(8):0.215?(8). The dihedral angle between the essentially planar [the r.m.s. value for the major component is 0.021?(7) and its maximum deviation is 0.025?(4)?Å; the r.m.s. value for the minor component is 0.03?(4) and its maximum deviation is 0.05?(3)?Å] major and minor components of the 2-methyl-but-2-ene group is 35.9?(13)°. In the crystal, C-H?O and N-H?O hydrogen bonds link the molecules, with the same O atom acting as the acceptor. This results in C(1) (1)(4) and C(1) (1)(5) [001] chains.

| S-EPMC3344089 | biostudies-other

6-[(E)-3,7-Dimethyl-octa-2,6-dien-yl]-5,7-dihydr-oxy-8-(2-methyl-butano-yl)-4-phenyl-2H-chromen-2-one from Mesua kunstleri King (Kosterm).

Project description:The title compound, C(30)H(34)O(5), crystallizes with two symmetry-independent mol-ecules in the asymmetric unit. In the crystal structure, the two independent mol-ecules are disposed about a pseudo-center of inversion. An intra-molecular O-H⋯O hydrogen bond is observed in each independent mol-ecule. The crystal structure is stabilized by C-H⋯O hydrogen bonds.

| S-EPMC2961863 | 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

(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

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

Project description: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.

| S-EPMC3008131 | biostudies-literature

(E)-5-Benzyl-1-methyl-N-nitro-1,3,5-triazinan-2-imine.

Project description:In the title compound, C(11)H(15)N(5)O(2), the 1,3,5-triazine ring exhibits a half-chair conformation. An intra-molecular N-H⋯O inter-action occurs. In the crystal structure, mol-ecules are connected by inter-molecular C-H⋯O and N-H⋯N hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC2983939 | biostudies-literature

Monoclinic polymorph of 3,7-dimethyl-1-(5-oxohex-yl)-3,7-dihydro-1H-purine-2,6-dione.

Project description:The structure of the title compound, pentoxifylline, C(13)H(18)N(4)O(3), has been previously characterized as a triclinic polymorph [Pavelčík et al. (1989 ▶). Acta Cryst. C45, 836-837]. We have discovered the monoclinic form. There are no strong hydrogen bonds in the crystal structure, rather, moderate C-H⋯O hydrogen bonds are present, which serve to stabilize the three-dimensional architecture.

| S-EPMC3247589 | biostudies-literature

3-Isobutyl 5-methyl 2,6-dimethyl-4-(2-nitro-phen-yl)pyridine-3,5-dicarboxyl-ate.

Project description:The title nitro-phenyl pyridine compound, C(20)H(22)N(2)O(6) was synthesized as a degradation product of the hypertension medication nisoldipine. The dihedral angle between the nitro-substituted phenyl ring and the pyridine ring is 75.5?(4)°. There are a number of C-H?O inter-actions between symmetry-related mol-ecules>.

| S-EPMC2980128 | biostudies-literature

Dimethyl 2,6-dimethyl-4-(2-nitro-phen-yl)pyridine-3,5-dicarboxyl-ate.

Project description:The title compound, C(17)H(16)N(2)O(6), is a decomposition product of the hypertension drug nifedipine [systematic name: dimethyl 2,6-dimethyl-4-(2-nitro-phen-yl)-1,4-dihydro-pyridine-3,5-dicarboxyl-ate]. The dihedral angle between the nitro-sophenyl ring and the pyridine ring is 67.1 (5)°.

| S-EPMC3247561 | 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