Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

25,26-Bis(propan-2-yl-idene)hepta-cyclo[20.2.1.1(10,13).0(2,21).0(3,8).0(9,14).0(15,20)]hexa-cosa-2(21),3,5,7,9(14),11,15,17,19,23-deca-ene.

ABSTRACT: In the title compound, C(32)H(28), the central cyclo-octa-tetra-ene ring has a boat conformation, and the mol-ecule is saddle shaped. The seat is defined by the mean plane of the four-atom attachment points (r.m.s. deviation = 0.014?Å) of the two bicyclo-heptenyl substituents. These substituents comprise the pommel and cantle, with each mean plane defined by four atoms proximate to the seat (r.m.s. deviations = 0.002 and 0.004?Å). Relative to the seat, the pommel and cantle bend up 31.16?(4) and 29.40?(5)°, while the benzo units (flaps, r.m.s. deviations = 0.006 and 0.009?Å) bend down 36.75?(4) and 38.46?(4)°. The mean planes of the dimethyl-ethyl-idene units are almost perpendicular to the saddle seat, making dihedral angles 86.89?(4) and 88.01?(4)°.

SUBMITTER: Cooper SM

PROVIDER: S-EPMC3344665 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

25,26-Bis(propan-2-yl-idene)hepta-cyclo[20.2.1.1(10,13).0(2,21).0(3,8).0(9,14).0(15,20)]hexa-cosa-2(21),3,5,7,9(14),11,15,17,19,23-deca-ene.

Cooper Stefan M SM Nauman Tamara R Schaller TR Fronczek Frank R FR Watkins Steven F SF

Acta crystallographica. Section E, Structure reports online 20120428 Pt 5

In the title compound, C(32)H(28), the central cyclo-octa-tetra-ene ring has a boat conformation, and the mol-ecule is saddle shaped. The seat is defined by the mean plane of the four-atom attachment points (r.m.s. deviation = 0.014 Å) of the two bicyclo-heptenyl substituents. These substituents comprise the pommel and cantle, with each mean plane defined by four atoms proximate to the seat (r.m.s. deviations = 0.002 and 0.004 Å). Relative to the seat, the pommel and cantle bend up 31.16 (4) and ...[more]

PMID: 22590427

Similar Datasets

8-Phenyl-16-thia-penta-cyclo-[6.6.5.0(1,18).0(2,7).0(9,14)]nona-deca-2,4,6,9,11,13,18-hepta-ene.

Project description:In the title compound, C24H18S, the dihedral angles between the phenyl ring and the two benzene rings of the anthracene moiety are 51.92 (9) and 68.24 (9)°, whereas the dihedral angle between the two anthracene benzene rings is 120.13 (9)°. The three non-aromatic six-membered rings are in boat conformations, while the five-membered ring has an envelope conformation on the S atom. In the crystal, there are three C-H⋯π inter-actions, which facilitate the packing of the mol-ecules.

| S-EPMC3770424 | biostudies-literature

Ethyl 27-oxo-15-oxa-2,20-diaza-hexa-cyclo-[18.6.1.0(1,8).0(2,6).0(9,14).0(21,26)]hepta-cosa-9,11,13,21,23,25-hexa-ene-7-carboxyl-ate.

Project description:In the title compound, C27H30N2O4, the pyrrolidine ring adopts a twisted conformation. The indoline ring system is almost perpendicular to the mean plane of the pyrrolidine ring, making a dihedral angle of 81.7?(8)°. In the crystal, mol-ecules are linked into centrosymmetric dimers with graph-set motif R2(2)(16) via pairs of C-H?O hydrogen bonds. The terminal ethyl group of the ester group is disordered over two sets of sites, with a site-occupancy ratio of 0.587?(11):0.413?(11).

| S-EPMC3588369 | biostudies-literature

2,9,12,15,18,25,27,34,37,40,43,50-Dodeca-oxa-56-aza-hepta-cyclo-[24.24.5.1(51,55).0(3,8).0(19,24).0(28,33).0(44,49)]hexa-penta-conta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-penta-deca-ene.

Project description:The title compound, C(43)H(45)NO(12), was prepared from the reaction of 2,6-bis-(dibromo-meth-yl)pyridine and bis-phenol in the presence of caesium carbonate as a base. The central ring makes dihedral angles of 64.83?(6), 13.48?(6), 56.96?(6) and 66.21?(6)° with the peripheral rings. In the crystal, mol-ecules are linked by weak C-H?O and C-H?? inter-actions, forming a folded structure.

| S-EPMC3470260 | biostudies-literature

8,15-Dioxa-10,13-di-aza-tetra-cyclo-[14.4.0.0(2,7).0(9,14)]icosa-1(16),2,4,6,9(14),10,12,17,19-nona-ene.

Project description:The asymmetric unit of the title compound, C16H10N2O2, contains one half-mol-ecule, the complete mol-ecule being generated by twofold rotation symmetry. The plane of the pyrazine ring forms a dihedral angle of 64.87?(6)° with that of the benzene ring, and the planes of the two benzene rings are inclined to one another by 54.20?(6)°. The O atom deviates from the plane of the benzene ring by 0.1549?(8)?Å. There are no significant inter-molecular inter-actions in the crystal.

| S-EPMC3648330 | biostudies-literature

Crystal structure of 2,9-diphenyl-17λ(6)-thia-tetra-cyclo-[8.7.0.0(3,8).0(11,16)]hepta-deca-1(10),2,4,6,8,11(16),12,14-octa-ene-17,17-dione.

Project description:The title compound, C28H18O2S, is composed of a naphthalene ring system fused with a benzo-thio-phene ring and attached to two phenyl rings. The phenyl rings make dihedral angles of 70.92 (8) and 79.23 (8)° with the essentially planar naphthalene ring system (r.m.s. deviation = 0.031 Å). There is an intra-molecular C-H⋯π inter-action present. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds which generate C(7) zigzag chains running parallel to [10-1]. The chains are linked via further C-H⋯π inter-actions, forming a three-dimensional structure.

| S-EPMC4186134 | biostudies-literature

Ethyl 23-benzyl-8,11,14-trioxa-23,28,29-triaza-penta-cyclo-[19.7.1.0(2,7).0(15,20).0(22,27)]nona-cosa-2,4,6,15(20),16,18,21,26-octa-ene-26-carboxyl-ate.

Project description:The title compound, C33H35N3O5, is the product of the multicomponent condensation of 1-benzyl-4-eth-oxy-carbonyl-piperidin-3-one with 1,5-bis-(2-formyl-phen-oxy)-3-oxapentane and ammonium acetate. The mol-ecule comprises a penta-cyclic system containing the aza-14-crown-4-ether macrocycle, tetra-hydro-pyrimidine, tetra-hydro-pyridine and two benzene rings. The aza-14-crown-4-ether ring adopts a bowl conformation with a dihedral angle of 62.37 (5)° between the benzene rings. The tetra-hydro-pyrimidine ring has an envelope conformation with the chiral C atom as the flap, whereas the tetra-hydro-pyridine ring adopts a distorted chair conformation. Two amino groups are involved in intra-molecular N-H⋯O hydrogen bonds. In the crystal, weak C-H⋯O hydrogen bonds link the mol-ecules into layers parallel to the ab plane.

| S-EPMC3629615 | biostudies-literature

Penta-cyclo-[8.2.1.1(4,7).0(2,9).0(3,8)]tetra-deca-5,11-diene.

Project description:The title compound, C(14)H(16), was prepared through [2 + 2] cyclo-addition of norbornadiene. There are two independent mol-ecules in the asymmetric unit: each is centrosymmetric with the centroid of the four-membered ring located about an inversion center. Each mol-ecule possesses an exo-trans-exo conformation.

| S-EPMC3470317 | biostudies-literature

16-Oxa-penta-cyclo-[6.6.5.0(1,18).0(2,7).0(9,14)]nona-deca-2,4,6,9,11,13,18-heptaen-15-one.

Project description:In the title compound, C18H12O2, the benzene rings are inclined to one another by 66.79 (7)°. The five-membered ring is almost planar with a maximum deviation of 0.014 (1) Å. In the crystal, the mol-ecules are linked by pairs of weak C-H⋯O interactions into centrosymmetric dimers. These dimers are linked by C-H⋯π interactions, forming a three-dimensional structure.

| S-EPMC3998282 | biostudies-literature

17-Hy-droxy-1,8-dimethyl-17-aza-penta-cyclo-[6.6.5.0(2,7).0(9,14).0(15,19)]nona-deca-2,4,6,9(14),10,12-hexa-ene-16,18-dione.

Project description:In the title compound, C20H17NO3 (alternative name: N-hy-droxy-9,10-dimethyl-9,10-ethano-anthracene-11,12-dicarboximide), the rigid ethano-anthracene-dicarboximide moiety has a roof-shaped geometry, the inter-planar angle between the two terminal phenyl rings being 124.9?(6)°. In the crystal, mol-ecules are linked via O-H?O hydrogen bonds, forming chains along [010]. C-H?O and C-H?? inter-actions link adjacent chains, leading to the formation of a three-dimensional structure.

| S-EPMC3588838 | biostudies-other

meso-(1S*,21R*)-25-Methyl-8,11,14-trioxa-22,24,25-triaza-tetra-cyclo-[19.3.1.0(2,7).0(15,20)]penta-cosa-2,4,6,15(20),16,18-hexa-ene-23-thione chloro-form monosolvate.

Project description:The title compound crystallizes as a chloro-form solvate, C(20)H(23)N(3)O(3)S·CHCl(3), with two crystallographically independent units. The independent units have distinctly different inter-action patterns between the aza-crown macrocycle and the chloro-form solvent mol-ecule. In one of them, the chloro-form mol-ecule forms C-H?N and Cl?H-C hydrogen bonds with the aza-crown macrocycle (as a proton donor and an acceptor, respectively), whereas in the other, one of the chloro-form mol-ecules is bound to the aza-crown macrocycle by an attractive Cl?O [3.080?(3)?Å] inter-action. The aza-crown macrocycles of different units are structurally similar; the aza-14-crown-3-ether ring adopts a bowl conformation with dihedral angles between the planes of the fused benzene rings of 60.7?(1) and 68.0?(1)°. The triazinane-thione ring in both cases has a sofa conformation. The crystal packing is characterized by N-H?S, N-H?O, C-H?Cl and C-H?S hydrogen bonds.

| S-EPMC3470208 | 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