Browse
Submit Data
Databases
API
Help

Dataset Information

13 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1,2,3,4,5,6,7,8,13,13,14,14-Dodeca-chloro-1,4,4a,4b,5,8,8a,12b-octa-hydro-1,4:5,8-dimethano-triphenyl-ene at 90 K.

ABSTRACT: The previously reported room-temperature crystal structure [Jaud Baldy, Negrel, Poite & Chanon (1993 ▶). Z. Kristallogr.204, 289-291] of the title compound, C(20)H(8)Cl(12), is monoclinic with Z' = 1, whereas the 90 K structure reported herein is triclinic with Z' = 2 and shows a 2% volume contraction. The crystallographically independent unit chosen consists of both enanti-omers (Λ and Δ) of this propeller-like mol-ecule. Both enanti-omers display quasi-twofold symmetry, with average bond-length/bond-angle deviations of 0.0018 (4) Å and 0.41 (2)° for Λ, and 0.0026 (4) Å and 0.50 (2)° for Δ.

SUBMITTER: Jenkins BW

PROVIDER: S-EPMC3414984 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

5,8-Dimethyl-3-methyl-ene-2-oxo-3,3a,4,5,5a,6,8a,8b-octa-hydro-2H-1-oxa-s-indacene-5-carbaldehyde.

Project description:The title compound, C(15)H(18)O(3), was synthesized from 9?-hy-droxy-parthenolide (9?-hy-droxy-4,8-dimethyl-12-methyl-ene-3,14-dioxatricyclo-[9.3.0.0(2,4)]tetra-dec-7-en-13-one), which was isolated from the chloro-form extract of the aerial parts of Anvillea radiata. The five-membered lactone ring has a twisted conformation, while the six- and five-membered rings display chair and envelope conformations, respectively. The dihedral angle between the two five-membered rings is 50.57?(11)°.

| S-EPMC3120451 | biostudies-literature

(?(4)-Cyclo-octa-tetra-ene)(?(8)-cyclo-octa-tetra-ene)iodido-tantalum(V).

Project description:The title complex, [Ta(?(4)-C8H8)(?(8)-C8H8)I], lies across a crystallographic mirror plane that includes the Ta(V) atom and the iodide ligand. One cyclo-octa-tetra-ene (cot) ring is ?(4)-coordinating and is bis-ected by the mirror plane. The fold angle between the plane of the coordinating butadiene portion and the middle plane of the ring is 27.4?(4)°. An additional minor fold angle of 9.3?(7)° exists between the final plane in the ring and the middle plane. The other cot?ring is ?(8)-coordinating and is also cut by the mirror plane. In this case, the ring is disordered over the mirror plane, and one position is modeled with appropriate restraints and constraints with respect to distances, angles and displacement parameters (the second position is generated by symmetry). This ring is nearly planar, with an r.m.s. deviation of only 0.05?Å when all eight C atoms are included in the calculation. Pairs of inter-molecular ?(8)-cot?rings are parallel stacked and slightly off center, with a centroid-centroid distance of 3.652?Å. No other significant inter-molecular inter-actions are observed. The compound is of inter-est as the first structurally characterized mixed halogen-cot?complex of the group 5 metals and contains the longest terminal Ta-I distance [3.0107?(5)?Å] reported to date.

| S-EPMC4120567 | biostudies-literature

anti-2,2,3,3,6,6,7,7,10,10,11,11,14,14,15,15-Hexadeca-methyl-2,3,6,7,10,11,14,15-octa-silapenta-cyclo-[10.4.2.2(4,9).0(5,8).0(13,16)]icosa-1(17),4,8,12(18),13(16),19-hexa-ene.

Project description:The title compound, C28H52Si8, was synthesized by condensation of two mol-ecules of 1,2,3,4-tetra-kis-(chloro-dimethyl-sil-yl)benzene with lithium. The 3,4-disila-1,2-benzocyclo-butene rings in the centrosymmetric molecule are bridged by 1,1,2,2-tetra-methyl-disilanylene chains with an anti conformation. The benzene rings are deformed by fusion with a 3,4-disilacyclo-butene ring resulting in a slight boat conformation. Two Si-C bonds are bent to reduce the steric repulsion between the methyl groups on the two Si atoms and the methyl groups on another two Si atoms.

| S-EPMC3588468 | biostudies-literature

exo-10,11-Dibromo-tricyclo-[6.3.1.0]dodeca-2,4,6,9-tetra-ene.

Project description:The title compound, C(12)H(10)Br(2), is a bridged ring system based on a homobenzonorbornadiene framework. The exo configuration of one of the Br atoms was previously assigned via NMR correlations and has now been confirmed by the geometry of the solid-state structure. The compound features a Br-C-C-Br torsion angle of 66.68?(12)°, whereby the C atoms in the calculation are respectively sp(3)- and sp(2)-hybridized.

| S-EPMC3247379 | biostudies-literature

(4bS,8aS)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octa-hydro-phenan-thren-2-yl acetate.

Project description:The hemisynthesis of the title compound, C22H32O2, was carried out through direct acetyl-ation reaction of the naturally occurring diterpene totarol [systematic name: (4bS,8aS)-4b,8,8-trimethyl-1-propan-2-yl-5,6,7,8a,9,10-hexa-hydro-phen-an-thren-2-ol]. The mol-ecule is built up from three fused six membered rings, one saturated and two unsaturated. The central unsaturated ring has a half-chair conformation, whereas the other unsaturated ring displays a chair conformation. The absolute configuration is deduced from the chemical pathway. The value of the Hooft parameter [-0.10 (6)] allowed this absolute configuration to be confirmed.

| S-EPMC3998421 | biostudies-literature

(4aS,4bR,7R,10aS)-3,7-Dimethyl-10a-(propan-2-yl)-1,4,4a,4b,5,6,7,8,10,10a-deca-hydro-phenanthrene-1,4-dione.

Project description:In the title compound, C(19)H(26)O(2), the A ring adopts a chair conformation, whereas the B and C rings both adopt distorted half-chair conformations with the quaternary C atom common to both rings lying 0.577 (3) and 0.648 (3) Å out of the approximate plane defined by the remaining five C atoms (r.m.s. deviations = 0.1386 and 0.1156 Å) for the B and C rings, respectively. Mol-ecules are assembled in the crystal through C-H⋯O inter-actions involving both carbonyl O atoms, which lead to supra-molecular chains aligned along the b axis.

| S-EPMC3238859 | biostudies-literature

Dichlorido(?-cyclo-octa-1,5-diene)bis-(triphenyl-phosphine)osmium(II).

Project description:The Os(II) atom in the title compound, [OsCl(2)(C(8)H(12))(C(18)H(15)P)(2)], is located on a crystallographic twofold axis and adopts a distorted octa-hedral coordination geometry. The two triphenyl-phosphine ligands are trans to each other, while the two chlorine ligands are cis-disposed. The coordination is completed by the cyclo-octa-diene (COD) ligand with bonding to the two olefin double bonds. The C=C bond has a length of 1.403?(6)?Å, which is significntly longer than a free olefinic double bond (?1.34?Å).

| S-EPMC2970349 | biostudies-literature

1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodeca-hydro-phenanthrene-1-carboxylic acid.

Project description:The title compound, also known as isopimaric acid, C(20)H(30)O(2), was isolated from slash pine rosin. There are two unique mol-ecules in the unit cell. The two cyclo-hexane rings have classical chair conformations. The cyclo-hexene ring represents a semi-chair. The mol-ecular conformation is stabilized by weak intra-molecular C-H?O hydrogen-bonding inter-actions. The mol-ecules are dimerized through their carboxyl groups by O-H?O hydrogen bonds, forming R(2) (2)(8) rings.

| S-EPMC2969610 | biostudies-literature

1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,9,10,10a-dodeca-hydro-phenanthrene-1-carboxylic acid.

Project description:The title compound, pimaric acid, C(20)H(30)O(2), was isolated from a mixture of resin acids. There are three rings in the structure. The two cyclo-hexane rings have classical chair conformations with trans-fused ring junctions. The cyclo-hexene ring appears as a semi-chair.

| S-EPMC2977793 | biostudies-literature

Dimethano-lbis[N'-(3-pyridylmethyl-ene)benzohydrazide]sodium(I) iodide.

Project description:The molecule of the title compound, [Na(C(13)H(11)N(3)O)(2)(CH(3)OH)(2)]I, is non-planar, with the Na atom chelated by the O atoms and the N atoms of two N'-(3-pyridylmethyl-ene)benzohydrazide ligands and both O atoms of two methanol ligands. The asymmetric unit consists of one half-mol-ecule. The Na atom is located on a crystallographic centre of inversion. The six-coordinate Na atom adopts a distorted octa-hedral coordination. In the crystal structure, inter-molecular N-H?I and O-H?N hydrogen bonds link the mol-ecules into a two-dimensional network.

| S-EPMC2967884 | biostudies-other

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