Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3,5-Dibromo-2,2,6,6,7,7-hexa-methyl-octane-4-one.

ABSTRACT: In the title mol-ecule, C14H26Br2O, the central carbonyl group (C3O) is essentially planar (r.m.s. deviation = 0.0021 Å). The Br atoms lie on the same side of the mol-ecule and are approximately syn, with a Br-C⋯C-Br torsion angle of -43.52 (13)°. The crystal structure is devoid of any specific inter-molecular inter-actions.

SUBMITTER: Sorensen TS

PROVIDER: S-EPMC3588963 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3,5-Dibromo-2,2,6,6,7,7-hexa-methyl-octane-4-one.

Sorensen Ted S TS Hou Jianjun J Parvez Masood M

Acta crystallographica. Section E, Structure reports online 20121117 Pt 12

In the title mol-ecule, C14H26Br2O, the central carbonyl group (C3O) is essentially planar (r.m.s. deviation = 0.0021 Å). The Br atoms lie on the same side of the mol-ecule and are approximately syn, with a Br-C⋯C-Br torsion angle of -43.52 (13)°. The crystal structure is devoid of any specific inter-molecular inter-actions. ...[more]

PMID: 23476199

Similar Datasets

Methyl 3,5-dibromo-4-methyl-benzoate.

Project description:In the title compound, C(9)H(8)Br(2)O(2), the mol-ecule is essentially planar with an r.m.s. deviation of 0.0652 Å from the mean plane through all non-H atoms and a dihedral angle of 7.1 (2)° between the benzene ring plane and the carboxyl-ate substituent. In the crystal structure, weak C-H⋯Br hydrogen bonds and weak inter-molecular O⋯Br contacts [3.095 (2) Å], link adjacent mol-ecules into layers parallel to (102). Additional weak inter-molecular C-H⋯O hydrogen bond inter-actions stack the layers above and below the mol-ecular plane and down the a axis.

| S-EPMC2983755 | biostudies-literature

Bis(2,6-diamino-3,5-dibromo-pyridinium) hexa-bromidostannate(IV).

Project description:The asymmetric unit of the title compound, (C(5)H(6)Br(2)N(3))(2)[SnBr(6)], contains one cation and one half-anion in which the Sn atom is located on a crystallographic centre of inversion and is in a quasi-octa-hedral geometry. The crystal structure is assembled via hydrogen-bonding inter-actions of two kinds, N(pyridine/amine)-H⋯Br-Sn, along with C-Br⋯Br-Sn interactions [3.4925 (19) Å]. The cations are involved in π-π stacking, which adds an extra supra-molecularity as it presents a strong case of offset-face-to-face motifs [centroid-centroid distance = 3.577 (3) Å]. The inter-molecular hydrogen bonds, short Br⋯Br inter-actions and π-π stacking result in the formation of a three-dimensional supra-molecular architecture.

| S-EPMC2977624 | biostudies-literature

Methyl 3,5-dibromo-2-diacetyl-amino-benzoate.

Project description:The title methyl benzoate compound, C(12)H(11)Br(2)NO(4), consists of an ortho-substituted diacetyl-amino group and meta-substituted Br atoms. The crystal packing is stabilized by weak inter-molecular C-H⋯O inter-actions.

| S-EPMC3200936 | biostudies-literature

2,4-Dibromo-6-[(quinolin-8-yl-amino)-methyl-idene]cyclo-hexa-2,4-dien-1-one monohydrate.

Project description:In the title compound, C(16)H(10)Br(2)N(2)O·H(2)O, bifurcated intra-molecular N-H⋯(N,O) hydrogen bonding defines the essential planarity of the main mol-ecule: the dihedral angle between the quinoline and benzene rings is 7.53 (8)°. Inter-molecular O-H⋯O and weak C-H⋯O hydrogen bonds consolidate the crystal packing, which exhibits π-π inter-actions with a distance of 3.588 (1) Å between the centroids of the aromatic rings and short Br⋯Br contacts of 3.5757 (6) Å.

| S-EPMC3239023 | biostudies-literature

2,3-Dibromo-6-meth-oxy-4-[(phenethyl-amino)-methyl-idene]cyclo-hexa-2,5-dien-1-one methanol monosolvate.

Project description:In the title compound, C(16)H(15)Br(2)NO(2)·CH(4)O, the mean planes of the substituted cyclo-hexa-2,5-dien-1-one and phenyl rings are almost parallel [dihedral angle = 7.84 (4)°]. The crystal packing is stabilized by N-H⋯O hydrogen bonds generating infinite [101] chains. The methanol solvent mol-ecules are connected with the main species by O-H⋯O inter-actions.

| S-EPMC3254464 | biostudies-literature

N'-(3,5-Dibromo-2-hydroxy-benzyl-idene)-3,4-methyl-enedioxy-benzohydrazide.

Project description:In the asymmetric unit of the title hydrazone compound, C(15)H(10)Br(2)N(2)O(4), there are two independent mol-ecules. In each mol-ecule, the five-membered ring adopts a flattened envelope conformation; the flap atoms are displaced by 0.114 (2) and 0.219 (2) Å from the planes of the other four atoms. In one mol-ecule the dihedral angle between the two benzene rings is 22.8 (2)°, while in the other it is 40.8 (2)°. Each mol-ecule displays an E configuration with respect to the C=N bond. In both mol-ecules, intra-molecular O-H⋯N hydrogen bonds are observed. In the crystal structure, mol-ecules are linked through inter-molecular N-H⋯O hydrogen bonds, forming chains along the a axis.

| S-EPMC2969430 | biostudies-literature

N'-(3,5-Dibromo-2-hy-droxy-benzyl-idene)-2-methyl-benzohydrazide.

Project description:The asymmetric unit of the title compound, C(15)H(12)Br(2)N(2)O(2), contains two independent mol-ecules in which the dihedral angles between the benzene rings are 49.5 (7) and 66.4 (7)°. Intra-molecular O-H⋯N hydrogen bonds generate S(6) ring motifs in each mol-ecule. In the crystal, mol-ecules are linked through inter-molecular N-H⋯O hydrogen bonds, forming chains along the b axis.

| S-EPMC3011752 | biostudies-literature

3,5-Dibromo-4-oxo-2,2,6,6-tetra-methyl-piperidin-1-yl oxide.

Project description:In the title compound, C(9)H(14)Br(2)NO(2), the substituted ring exhibits a chair conformation. A crystallographic mirror plane, passing through the N atom, the O atoms and the C atom in the 4-position, bis-ects the mol-ecule.

| S-EPMC3238922 | biostudies-literature

(E)-Methyl 3-(3,5-dibromo-2-hy-droxy-benzyl-idene)carbazate.

Project description:The title compound, C(9)H(8)Br(2)N(2)O(3), crystallizes with two very similar independent mol-ecules in the asymmetric unit, each of which adopts a trans configuration with respect to the C=N bond. Intra-molecular O-H⋯N hydrogen bonds are observed in each independent mol-ecule. In the crystal structure, mol-ecules are linked into chains propagating along [010] by N-H⋯O and C-H⋯O hydrogen bonds. In addition, C-H⋯π inter-actions stabilize the structure.

| S-EPMC3007842 | biostudies-literature

1-Chloro-methyl-1,4-diazo-niabicyclo-[2.2.2]octane bis-(hexa-fluoro-phosphate).

Project description:In the crystal structure of the title compound, C(7)H(15)ClN(2) (2+)·2PF(6) (-), the cations and anions are linked by inter-molecular N-H⋯F hydrogen bonds.

| S-EPMC3051799 | 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