Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Trans-Cyclo-hexane-1,4-diyl bis-(4-nitro-phen-yl) dicarbonate.

ABSTRACT: In the title crystal structure, C(20)H(18)N(2)O(10), there are two independent mol-ecules, both of which lie on crystallographic inversion centres. In one mol-ecule the 4-nitro-phenyl dicarbonate groups are substituted in equatorial (A(eq)) positions of the chair-form cyclo-hexane ring while in the other mol-ecule the substitution is axial (B(ax)). The dihedral angles between the atoms of the symmetry-unique carbonate group (O=CO(2)-) and benzene ring for each mol-ecule are 47.3?(1)° for A(eq) and 11.7?(2)° for B(ax). In B(ax), this facilitates the formation of a weak intra-molecular C-H?O hydrogen bond, while the packing is stabilized by weak inter-molecular C-H?O inter-actions.

SUBMITTER: Nawazish Ali S

PROVIDER: S-EPMC2915335 | biostudies-other | 2007

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Publications

trans-Cyclo-hexane-1,4-diyl bis-(4-nitro-phen-yl) dicarbonate.

Nawazish Ali Syed S Begum Sabira S Winnik Mitchell A MA Lough Alan J AJ

Acta crystallographica. Section E, Structure reports online 20071218 Pt 1

In the title crystal structure, C(20)H(18)N(2)O(10), there are two independent mol-ecules, both of which lie on crystallographic inversion centres. In one mol-ecule the 4-nitro-phenyl dicarbonate groups are substituted in equatorial (A(eq)) positions of the chair-form cyclo-hexane ring while in the other mol-ecule the substitution is axial (B(ax)). The dihedral angles between the atoms of the symmetry-unique carbonate group (O=CO(2)-) and benzene ring for each mol-ecule are 47.3 (1)° for A(eq) a ...[more]

PMID: 21200848

Similar Datasets

trans-Cyclo-hex-2-ene-1,4-diyl bis-(4-nitro-phen-yl) dicarbonate.

Project description:Although the title mol-ecule, C(20)H(16)N(2)O(10), does not possess mol-ecular inversion symmetry, it lies on a crystallographic inversion centre which imposes disorder on the central cyclo-hexene ring. In addition, the cyclo-hexene ring has non-symmetry-related disorder over two sites, with the ratio of the major and minor components being 0.54:0.46. The overall effect is to produce four disorder components for the atoms of the cyclo-hexene ring. The side chain is perfectly ordered and the dihedral angle between the atoms of the carbonate group (O=CO(2)-) and the benzene ring is 72.99?(6)°.

| S-EPMC2915334 | biostudies-literature

2,5-Dimethyl-hexane-2,5-diyl bis-(4-nitro-phen-yl) dicarbonate.

Project description:The title structure, C(22)H(24)N(2)O(10), contains two independent centrosymmetric mol-ecules. The only significant difference between the mol-ecules is the dihedral angle between the unique carbonate group (-O-CO(2)-) and the benzene ring, the values being 77.35 (8) and 66.42 (8)°. The crystal structure is stabilized by weak inter-molecular C-H⋯O hydrogen bonds.

| S-EPMC2960943 | biostudies-literature

(±)-Cyclo-hexane-1,2-diyl bis-(4-nitro-benzoate).

Project description:The crystal structure of the title compound, C(20)H(18)N(2)O(8), has been investigated to establish the relative stereochemistry between the ester groups. The cyclo-hexane ring adopts a chair conformation, in which the two ester groups occupy the adjacent equatorial positions in a trans relationship with each other. The mol-ecules assemble in the crystal as chains along the c axis via C-H⋯π inter-actions between the cyclo-hexane ring and a pair of nitro-phenyl rings of the neighbouring mol-ecule. Also observed are π-π stacking inter-actions between the nitro-phenyl rings of neighbouring chains, with a perpendicular distance between these rings of 3.409 Å and a slippage of 0.969 Å.

| S-EPMC2959677 | biostudies-literature

2,2'-{[(1E,1'E)-(Cyclo-hexane-1,4-diyl)-bis(aza-nylyl-idene)]bis-(ethan-1-yl-1-yl-idene)}diphenol.

Project description:The title compound, C22H26N2O2, crystallizes with three independent mol-ecules, two of which are situated on inversion centers, so the asymmetric unit contains two independent half-mol-ecules and one mol-ecule in a general position. The two hy-droxy groups in each mol-ecule are involved in intra-molecular O-H?N hydrogen bonds, which generate S(6) rings. In the crystal, weak inter-molecular C-H?? inter-actions link the mol-ecules into two crystallographically independent columns propagating along [001]; one column consists of mol-ecules in general positions, while the other column is built from alternating independent centrosymmetric mol-ecules.

| S-EPMC3790448 | biostudies-literature

Cyclo-hexane-1,3-diyl bis-(N-phenyl-carbamate).

Project description:The asymmetric unit of the title compound, C(20)H(22)N(2)O(4), comprises two crystallographically independent mol-ecules (A and B) with slightly different geometries. The dihedral angle between the two terminal phenyl rings is 61.7 (1)° in mol-ecule A and 29.6 (1)° in B. The cyclo-hexane rings adopt chair conformations. In the crystal packing, inter-molecular N-H⋯O hydrogen bonds inter-connect adjacent mol-ecules into a ladder-like structure along the c axis incorporating R(2) (2)(20) ring motifs. The crystal packing is further stabilized by weak inter-molecular C-H⋯π inter-actions.

| S-EPMC3008041 | biostudies-literature

Poly[[?-1,4-bis-(imidazol-1-ylmeth-yl)benzene]bis-(?(4)-cyclo-hexane-1,4-dicarboxyl-ato)dinickel(II)].

Project description:The structure of the polymeric title compound, [Ni(2)(C(8)H(10)O(4))(2)(C(14)H(14)N(4))](n), features a five-coordinate Ni(II) centre defined by four carboxyl-ate O atoms from two different cyclo-hexane-1,4-dicarboxyl-ate (chdc) ligands and an N atom from one end of a 1,4-bis-(imidazol-1-ylmeth-yl)benzene (1,4-bix) mol-ecule. The NO(4) coordination geometry is distorted square-pyramidal with the N atom in the apical position. Each end of the chdc ligand links pairs of Ni(II) atoms into a paddle-wheel assembly, i.e. Ni(2)(O(2)CR')(4). These are connected into rows owing to the bridging nature of the chdc ligands, and the rows are connected into a two-dimensional grid via the 1,4-bix ligands. The 1,4-bix ligand, which is disposed about a centre of inversion, is disorderd. Two positions of equal occupancy were discerned for the -H(2)C(C(6)H(4))CH(2)- residue.

| S-EPMC2977293 | biostudies-literature

Poly[di-?-cis-cyclo-hexane-1,4-dicarboxyl-ato-?-trans-cyclo-hexane-1,4-dicarboxyl-ato-bis-[dipyrido[3,2-a:2',3'-c]phenazine]trimanganese(II)].

Project description:In the title compound, [Mn(3)(C(8)H(10)O(4))(3)(C(18)H(10)N(4))(2)], one Mn atom and one cyclohexane-1,4-dicarboxylate (chdc) ligand are located on centres of inversion. One of the two independent Mn atoms is seven-coordinate, binding to five carboxyl-ate O atoms from different chdc ligands and two phenanthrene N atoms from a dipyrido[3,2-a:2',3'-c]phenazine (L) ligand, while the second Mn atom is six-coordinate, binding to six carboxyl-ate O atoms from different chdc ligands. The cis-chdc ligands bridge the trinuclear Mn(II) clusters, forming chains, which are further linked into a three-dimensional network.

| S-EPMC2961629 | biostudies-literature

Redetermination of trans-cyclo-hexane-1,4-diammonium dichloride.

Project description:A redetermination of the crystal structure of the title compound, C(6)H(16)N(2) (2+)·2Cl(-), was undertaken. All atomic coordinates including those of the H atoms were refined freely. The cation is located on a centre of symmetry. Important for the crystal structure are wavy hydrogen-bonded layers that are formed by ammonium groups and chloride anions, giving hydrogen-bonded rings.

| S-EPMC2915284 | biostudies-literature

Poly[[?(2)-1,4-bis-(imidazol-1-ylmeth-yl)benzene]bis-(?(4)-cyclo-hexane-1,4-dicarboxyl-ato)dicobalt(II)].

Project description:In the title compound, [Co(2)(C(8)H(10)O(4))(2)(C(14)H(14)N(4))](n), the two Co(II) atoms are both five-coordinated by four carboxyl-ate O atoms, derived from two different cyclo-hexane-1,4-dicarboxyl-ate (chdc) ligands, and an N atom, derived from one end of a 1,4-bis-(imidazol-1-ylmeth-yl)benzene mol-ecule (1,4-bix), in a distorted square-pyramidal environment. Each end of the chdc ligand links pairs of Co(II) atoms into a paddle-wheel assembly, i.e. Co(2)(O(2)CR')(4); these are connected into rows because of the bridging nature of the chdc ligands, and the rows are further connected into a two-dimensional layer through the 1,4-bix ligands. The 1,4-bix ligand, which is disposed about a centre of inversion, is disorderd. Two positions were discerned for the -CH(2)(C(6)H(4))CH(2)- residue, with the major component having a site-occupancy factor of 0.512?(9).

| S-EPMC2970306 | biostudies-literature

Poly[1,4-bis-(ammonio-meth-yl)cyclo-hexane [di-?-iodido-diiodido-plumbate(II)]].

Project description:The title compound, {(C(8)H(20)N(2))[PbI(4)]}(n), is an inorganic-organic hybrid. The structure is composed of alternate layers of two-dimensional corner-sharing PbI(6) octa-hedra ( symmetry) and 1,4-bis-(ammonio-meth-yl)cyclo-hexane cations ( symmetry) extending parallel to the bc plane. The cations inter-act with the inorganic layer via N-H?I hydrogen bonding in the right-angled halogen sub-type of the terminal halide hydrogen-bonding motif.

| S-EPMC2979548 | 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