Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

10-Formyl-2,4,6,8,12-penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodeca-ne.

ABSTRACT: The title compound, C(7)H(7)N(11)O(11) (PNMFIW), is a caged heterocycle substituted with five nitro and one formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while a nitro group and a formyl are attached to the two N atoms of the six-membered ring.

SUBMITTER: Jin S

PROVIDER: S-EPMC2972129 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

10-Formyl-2,4,6,8,12-penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodeca-ne.

Jin Shaohua S Chen Shusen S Chen Huaxiong H Li Lijie L Shi Yanshan Y

Acta crystallographica. Section E, Structure reports online 20091118 Pt 12

The title compound, C(7)H(7)N(11)O(11) (PNMFIW), is a caged heterocycle substituted with five nitro and one formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while a nitro group and a formyl are attached to the two N atoms of the six-membered ring. ...[more]

PMID: 21578838

Similar Datasets

10-Formyl-2,4,6,8,12-penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodecane acetone solvate.

Project description:The title compound, C(7)H(7)N(11)O(11)·C(3)H(6)O, consisting of one mol-ecule of 10-formyl-2,4,6,8,12-penta-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0(5,9).0(3,11)]dodecane (penta-nitro-mono-form-yl-hexa-aza-isowurtzitane, PNMFIW) and one acetone solvent mol-ecule, is a member of the caged hexa-azaisowurtzitane family. PNMFIW has a cage structure which is constructed from one six-membered and two five-membered rings which are linked by a C-C bond, thus creating two seven-membered rings. In the PNMFIW mol-ecule, one formyl group is bonded to the N heteroatom of the six-membered cycle, and five nitro groups are appended to other five N heteroatom of the caged structure. The acetone solvent mol-ecule is arranged beside a five-membered plane of PNMFIW with an O atom and an H atom close (with respect to the sum of the van der Waals radii) to the neighbouring nitro O atom [O?O = 2.957?(3) and 2.852?(3)?Å; O? H = 2.692?(2), 2.526?(3) and 2.432?(3)?Å].

| S-EPMC2979757 | biostudies-literature

4,10-Diformyl-2,6,8,12-tetra-nitro-2,4,6,8,10,12-hexa-azatetra-cyclo-[5.5.0.0.0]dodeca-ne.

Project description:The title compound TNDFIW, C(8)H(8)N(10)O(10), is a caged heterocycle substituted with four nitro and two formyl groups. It is related to the hexa-azaisowurtzitane family of high-density high-energy polycyclic cage compounds. Four nitro groups are appended to the four N atoms of the two five-membered rings, while the other two formyl groups are attached to the two N atoms of the six-membered ring, which adopts a boat conformation. The compound has a cage structure which is constructed from one six-membered and two five-membered rings which are closed by a C-C bond, thus creating two seven-membered rings. There are a number of close intermolecular contacts [O⋯O = 2.827 (5), 2.853 (4) and 2.891 (5) Å; O⋯N = 2.746 (2) and 2.895 (2) Å] The calculated density of TNDFIW is 1.891 Mg m(-3).

| S-EPMC2979879 | biostudies-literature

Bromido(1,4,7,10,13-penta-aza-cyclo-hexa-deca-ne)cobalt(III) dibromide dihydrate.

Project description:The title salt, [CoBr(C11H27N5)]Br2·2H2O, contains a complex cation with mirror symmetry and two Br(-) counter-anions that are likewise located on the mirror plane. The central Co(III) atom of the complex cation has one Br(-) ion in an axial position, one N atom of the penta-dentate macrocyclic ligand in the other axial position and four N atoms of the ligand in equatorial positions, defining a distorted octa-hedral coordination geometry. The macrocyclic ligand is coordinated to the Co(III) atom within a 5, 6, 5 arrangement of chelate rings in the equatorial plane of the four N atoms. Due to symmetry, the configuration of the chiral N atoms is 1RS, 4SR, 10RS, 13SR. In the crystal, N-H⋯Br, O-H⋯Br and N-H⋯O hydrogen bonds between the complex cation, anions and lattice water mol-ecules generate a three-dimensional network.

| S-EPMC3629467 | biostudies-literature

12-(4-Methoxy-phen-yl)-10-phenyl-3,4,5,6,8,10-hexa-azatricyclo-[7.3.0.0]dodeca-1(9),2,4,7,11-penta-ene.

Project description:In the title compound, C(19)H(14)N(6)O, the fused 12-membered tetra-zolo/pyrimidine/pyrrole ring system is almost planar (r.m.s. deviation = 0.013 Å). The 4-methoxy-phenyl and phenyl substituents on the pyrrole ring are both twisted with respect to the fused-ring system [dihedral angles = 25.39 (18) and 36.42 (18)°, respectively]. Intra-molecular C-H⋯N inter-actions occur. In the crystal, mol-ecules pack into layers in the ac plane and these are connected along the b axis via C-H⋯π and π-π [centroid-centroid separation = 3.608 (3) Å] inter-actions.

| S-EPMC2983952 | biostudies-literature

1,5-Bis(4-nitro-phen-oxy)penta-ne.

Project description:The title compound, C(17)H(18)N(2)O(6), crystallizes with two mol-ecules in the asymmetric unit. In both molecules, one of the C-C bonds of the penta-methyl-ene chain connecting the two aromatic rings is in a trans conformation and another displays a gauche conformation. The aromatic rings within each mol-ecule are nearly coplanar [dihedral angles = 3.36 (9) and 4.50 (9)°] and the nitro groups are twisted slightly out of the planes of their attached rings [dihedral angles = 8.16 (3)/6.6 (2) and 4.9 (4)/3.8 (3)°].

| S-EPMC2977647 | biostudies-literature

N,N-Dicyclo-hexyl-cyclo-hexa-ne-carboxamide.

Project description:In the title compound, C(19)H(33)NO, all three cyclo-hexane rings adopt chair conformations. The crystal packing features weak C-H⋯O inter-actions, forming a supra-molecular chain along the c axis.

| S-EPMC3394010 | biostudies-literature

Redetermination of 1,3,6,8-tetra-aza-tri-cyclo-[4.4.1.1(3,8)]dodeca-ne.

Project description:The structure of the title compound, C8H16N4, which consists of four fused seven-membered rings, has been redetermined at 173 K. This redetermination corrects the orientation of two H atoms, which were located at unrealistic positions in the original room-temperature study [Murray-Rust (1974 ▶). J. Chem. Soc. Perkin Trans. 2, pp. 1136-1141]. The complete mol-ecule is generated by -42m symmetry, with one quarter of a mol-ecule [one N atom (site symmetry m), two C atoms (one with site symmetry m and the other with site symmetry 2) and two H atoms] in the asymmetric unit. No directional inter-actions beyond van der Waals contacts are apparent in the crystal structure.

| S-EPMC3998434 | biostudies-literature

Poly[tetra-kis(?-cyclo-hexa-ne-1,4-di-carboxyl-ato)di-?-hydroxido-penta-zinc(II)].

Project description:In the title coordination polymer, [Zn(5)(?(3)-OH)(2)(1,4-CDC)(4)](n) (1,4-CDCH(2) = 1,4-cyclo-hexa-nedicarboxylic acid) or [Zn(5)(C(8)H(10)O(4))(4)(OH)(2)](n), the asymmetric unit comprises one half of an octa-hedrally coordinated ZnO(6) complex unit (site symmetry ) and two five-coordinate ZnO(5) complex units, together with two ?(3)-bridging hydroxido ligands and four 1,4-CDC ligands (comprising two whole mol-ecules and four inversion-related half-molecules). The ZnO(6) unit consists of four carboxyl-ate O donors (two bridging) and two hydroxido O donors (both bridging three Zn centres) [Zn-O range 2.065?(3)-2.125?(3)?Å]. Each of the ZnO(5) units [one capped tetra-hedral, the other square-pyrimidal; Zn-O range 1.928?(3)-2.338?(3)?Å] has one hydroxido O donor and four carboxyl O donors from three different 1,4-CDC carboxyl-ate O donors (one bridging). Infinite (ZnO)(n) inorganic chains run parallel to the a axis and are interconnected by the organic ligands into a three-dimensional structure.

| S-EPMC2980201 | biostudies-other

(±)-1,2-Bis(N'-benzoyl-thio-ureido)cyclo-hexa-ne.

Project description:In the title compound, C(22)H(24)N(4)O(2)S(2), the two thio-urea segments of the side-arm groups are inclined at a dihedral angle of 73.09?(9)°. The central cyclo-hexane bridge adopts a chair conformation. The mol-ecule is stabilized by N-H?O intra-molecular hydrogen bonds forming S(6) rings, and N-H?O and N-H?S inter-molecular hydrogen bonds forming infinite chains developing parallel to the b axis.

| S-EPMC3089146 | biostudies-literature

4-Phenyl-9,12,15-trioxa-1,5,6,18-tetra-azatetra-cyclo-[16.6.1.0.0]penta-conta-2,4,19,21,23-pentaen-25-one.

Project description:The title compound, C(24)H(26)N(4)O(4), is a diaza-crown ether encompassing linked phenylpyrazolyl and benzimidazole units that contribute five atoms to the 16-atom ring. The two planar phenylpyrazolyl and benzimidazole units are aligned at an angle of 66.4?(1)°. The carbonyl O atom of the benzimidazole unit is directed away from the middle of the ring.

| S-EPMC2970475 | 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