Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

4,5,6,7-Tetra-bromo-1,1,3-trimethyl-3-(2,3,4,5-tetra-bromo-phen-yl)indane.

ABSTRACT: The title compound (OctaInd), C(18)H(12)Br(8), is a commercial brominated flame retardant (BFR). In the mol-ecule, the five-membered ring has a slight envelope conformation, with a deviation of 0.317?(9)?Å for the flap C atom from four essentially planar C atoms. The dihedral angle between the two benzene rings is 74.00?(16)?Å.

SUBMITTER: Konstantinov A

PROVIDER: S-EPMC2960393 | biostudies-literature | 2008 Jan

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

4,5,6,7-Tetra-bromo-1,1,3-trimethyl-3-(2,3,4,5-tetra-bromo-phen-yl)indane.

Konstantinov Alex A McCrindle Robert R Arsenault Gilles G Lough Alan J AJ

Acta crystallographica. Section E, Structure reports online 20080116 Pt 2

The title compound (OctaInd), C(18)H(12)Br(8), is a commercial brominated flame retardant (BFR). In the mol-ecule, the five-membered ring has a slight envelope conformation, with a deviation of 0.317 (9) Å for the flap C atom from four essentially planar C atoms. The dihedral angle between the two benzene rings is 74.00 (16) Å. ...[more]

PMID: 21201466

Similar Datasets

1,1,3-Trimethyl-3-(4-nitro-phen-yl)indane.

Project description:In the title compound, C(18)H(19)NO(2), the five-membered ring of the indane fragment adopts an envelope conformation, with the unsubstituted C atom, acting as the flap atom, deviating by 0.412 (3) Å from the plane through the remaining four atoms. The dihedral angle between the nitro-phenyl ring and the indane benzene ring is 72.5 (1)°. The distances from the two O atoms to the plane of the adjacent benzene ring are 0.113 (4) and 0.064 (4) Å.

| S-EPMC2959709 | biostudies-literature

1,1,3-Trimethyl-3-phenyl-indane.

Project description:In the title compound, C(18)H(20), the five-membered ring of the indane fragment adopts an envelope conformation, with the flap atom deviating by 0.399 (3) Å from the plane of the remaining four atoms. The dihedral angle between the phenyl ring and the indane benzene ring is 79.58 (7)°.

| S-EPMC2961142 | biostudies-literature

Methyl 4-{[6-(4-bromo-phen-yl)-3-oxo-2,3,4,5-tetra-hydro-pyridazin-4-yl]methyl}benzoate.

Project description:The structure of the title compound, C(19)H(17)BrN(2)O(3), consists of two cyclic groups, viz. 4-(meth-oxy-carbon-yl)phenyl and 6-(4-bromo-phen-yl)-3-oxo-2,3,4,5-dihydro-pyridazin-4-yl, which are linked by a methyl-ene spacer. The pyridazine ring is twisted and the dihedral angle between its mean plane and that of the bromo-phenyl mean plane is 17.2?(2)°. The 4-(meth-oxy-carbon-yl)phenyl group shows a quasi-planar conformation, where the dihedral angle between the mean planes of the phenyl ring and carboxyl-ate ester group is 7.9?(4)°. Centrosymmetric inter-molecular N-H?O hydrogen bonds form dimers. These are linked by C-Br?O=C inter-actions [Br?O = 3.10?(1)?Å] to form a one-dimensional polymeric structure running along the [1[Formula: see text]0] direction.

| S-EPMC3089372 | biostudies-literature

5-Amino-7-(4-bromo-phen-yl)indane-4,6-dicarbonitrile.

Project description:In the title mol-ecule, C(17)H(12)BrN(3), the mean planes of the bicyclic system and the attached aromatic ring form a dihedral angle of 63.12?(7)°. In the crystal structure, weak inter-molecular N-H?N hydrogen bonds link adjacent mol-ecules into ribbons extending along [010].

| S-EPMC2971125 | biostudies-literature

3-Bromo-propyl 2-(2-chloro-phen-yl)-2-(4,5,6,7-tetra-hydro-thieno[3,2-c]pyridin-5-yl)acetate.

Project description:In the crystal structure of the title compound, C(18)H(19)BrClNO(2)S, weak C-H?O inter-actions help to establish the packing.

| S-EPMC3050151 | biostudies-literature

4,5,6,7-Tetra-chloro-N-(2,3,4-trifluoro-phen-yl)phthalimide.

Project description:The asymmetric unit of the title compound, C(14)H(2)Cl(4)F(3)NO(2), contains two independent mol-ecules. In each mol-ecule, the phthalimide ring system is nearly planar [maximum atomic deviation = 0.031?(2) or 0.038?(2)?Å] and oriented with respect to the benzene ring at 65.04?(7) or 71.76?(10)°. Weak inter-molecular C-H?O and C-H?F hydrogen bonding is present in the crystal structure.

| S-EPMC3151790 | biostudies-literature

4,5,6,7-Tetra-chloro-N-(2-fluoro-phen-yl)phthalimide.

Project description:In the title compound, C(14)H(4)Cl(4)FNO(2), the benzene ring and the phthalimide plane are nearly planar, the maximum deviations being 0.005 (2) and 0.010 (2) Å, respectively, but the mol-ecule as a whole is not planar: the dihedral angle between the two planar ring systems is 68.06 (10)°. A short Cl⋯O contact of 2.914 (2) Å exists in the crystal structure.

| S-EPMC3008021 | biostudies-literature

7,14-Bis(4-bromo-phen-yl)-2,11,11-trimethyl-1,4,10,12-tetra-oxa-dispiro-[4.2.5.2]penta-decane-9,13-dione.

Project description:In the mol-ecule of the title compound, C(26)H(26)Br(2)O(6), the cyclo-hexane ring is in a chair conformation, while the five-membered and 1,3-dioxane rings both adopt envelope conformations. The dihedral angle between the benzene rings is 77.21 (3)°. In the crystal structure, weak inter-molecular C-H⋯O inter-actions link the mol-ecules into centrosymmetric dimers, forming R(2) (2)(14) ring motifs. One of the Br atoms, the methyl C and H atoms, and the C atom bonded to the methyl group of the five-membered ring are disordered over two positions. The Br atoms were refined with occupancies of 0.51 (4) and 0.49 (4), while the C and H atoms were refined with occupancies of 0.320 (18) and 0.680 (18).

| S-EPMC2977817 | biostudies-literature

2,2,4-Trimethyl-5-(4-tolyl-sulfon-yl)-2,3,4,5-tetra-hydro-1H-1,5-benzo-diazepine.

Project description:In the title compound, C(19)H(24)N(2)O(2)S, the benzodiazepine ring adopts a distorted boat conformation. The S atom shows a distorted tetra-hedral geometry, with the O-S-O [119.16?(14)°] and N-S-C [107.48?(10)°] angles deviating significantly from ideal values. The crystal packing is controlled by C-H?O, N-H?O and C-H?? inter-actions.

| S-EPMC2970367 | biostudies-literature

2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetra-hydro-1H-1,5-benzodiazepin-1-yl)ethanone.

Project description:In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloro-acetyl group is trans to the N atom of the diazepine ring. In the crystal, the mol-ecules form chains running along the diagonal of the ac plane through N-H⋯O hydrogen bonds.

| S-EPMC3685033 | 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