Browse
Submit Data
Databases
API
Help

Dataset Information

22 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Bicyclo-[2.2.1]hept-2-en-7-yl 4-bromo-benzoate.

ABSTRACT: The structure of the title compound, C(14)H(13)BrO(2), which contains a norbornenyl group and a 4-bromo-benzoate ester at the single C-atom bridge, has been redetermined [see McDonald & Trotter (1965 ?). Acta Cryst.19, 456-463] to modern standards to establish high-precision geometrical data to compare with norbornyl and other tetra-cyclic 4-bromo-benzoates. Possible structural evidence is sought to help explain solvolytic reactivities.

SUBMITTER: Lloyd BA

PROVIDER: S-EPMC3394005 | biostudies-literature | 2012 Jul

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Bicyclo-[2.2.1]hept-2-en-7-yl 4-bromo-benzoate.

Lloyd Barry A BA Arif Atta M AM

Acta crystallographica. Section E, Structure reports online 20120627 Pt 7

The structure of the title compound, C(14)H(13)BrO(2), which contains a norbornenyl group and a 4-bromo-benzoate ester at the single C-atom bridge, has been redetermined [see McDonald & Trotter (1965 ▶). Acta Cryst.19, 456-463] to modern standards to establish high-precision geometrical data to compare with norbornyl and other tetra-cyclic 4-bromo-benzoates. Possible structural evidence is sought to help explain solvolytic reactivities. ...[more]

PMID: 22798870

Similar Datasets

Bicyclo-[2.2.1]hept-7-yl p-bromo-benzoate.

Project description:The title compound, C(14)H(15)BrO(2), contains a sterically unencumbered norbornyl group. The dihedral angle between the plane of the carboxyl-ate group and the mean plane of the adjacent benzene ring is 5.3?(2)°. The dihedral angle between the plane of the carboxyl-ate group and the norbornyl methano C-O bond is 4.5?(1)°, the methano C atom deviating by 0.141?(2)?Å from this plane. In the crystal, mol-ecules pack as pairs of enanti-omers, with a distance of 3.747?(1)?Å between the centroids of nearest parallel benzene rings.

| S-EPMC3515191 | biostudies-literature

2-(Bicyclo-[2.2.1]hept-5-en-2-yl)-1H-pyrrolo-[2,3-b]pyridine.

Project description:The crystal structure of the title compound, C(14)H(14)N(2), displays inter-molecular N-H?N hydrogen bonds, forming dimers of enanti-omeric mol-ecules via a crystallographic centre of inversion.

| S-EPMC3006746 | biostudies-literature

Gold(I)-Catalyzed Cycloisomerization of 3-Alkoxyl-1,6-diynes: A Facile Access to Bicyclo[2.2.1]hept-5-en-2-ones.

Project description:A novel gold-catalyzed cycloisomerization of 1,6-diynes was achieved, providing an atom-economic approach to a diverse set of bicyclo[2.2.1]hept-5-en-2-ones in moderate to good yields. With unsymmetrical starting materials with two different internal alkynyl substituents, to some extent, the regioselectivity could be controlled by both electronic and steric factors. This unprecedented reactivity pattern may inspire new and unconventional strategies for the preparation of bridged ring systems.

| S-EPMC7318145 | biostudies-literature

(1S,2S,4R)-7-tert-But-oxy-bicyclo-[2.2.1]hept-5-en-2-yl (2S)-2-(6-meth-oxy-naphthalen-2-yl)propano-ate.

Project description:In the title mol-ecule, C(25)H(30)O(4), the napthalene ring system is slightly bowed, with a dihedral angle of 4.37?(13)° between the two benzene rings.

| S-EPMC3151886 | biostudies-other

Methyl 2-diphenyl-phosphor-yloxy-2-aza-bicyclo-[2.2.1]hept-5-ene-3-exo-carboxyl-ate.

Project description:In the title compound, C(20)H(20)NO(4)P, the dihedral angle between the phenyl rings is 68.52 (7)°. In the crystal structure, the mol-ecules are linked by a weak C-H⋯π(arene) inter-action along [010] involving the phenyl CH group and the phenyl rings. There are no further significant inter-molecular inter-actions.

| S-EPMC2968096 | biostudies-literature

N-(3-Amino-bicyclo-[2.2.1]heptan-2-yl)-4-methyl-benzene-sulfonamide.

Project description:In the title compound, C(14)H(20)N(2)O(2)S, the sulfonamide O atoms lie to one side of the benzene ring and the amino-bicyclo-hepta-nyl to the other side [C(ar)-S-N-C torsion angle = -57.93?(11)°; ar = aromatic]. An intra-molecular N-H?N hydrogen bond is formed. In the crystal, a supra-molecular chain is formed along the b axis via N-H?O and N-H?N hydrogen bonds.

| S-EPMC3393301 | biostudies-literature

endo,endo-Tetra-cyclo-[6.2.1.1(3,6).0(2,7)]dodeca-9-en-anti-11-yl 4-bromo-benzoate.

Project description:The title compound 1-OPBB, C(19)H(19)BrO(2), contains a dechlorinated and hydrogenated isodrin backbone with an anti-4-bromo-benzoate substituent at one of the methano bridges. The dihedral angle between the CO(2) ester plane and the benzene ring plane is 8.5?(2)°. In the crystal, the ester groups stack over benzene rings: the mol-ecules pack as conformational enanti-omers, with nearest parallel benzene ring planes separated by a perpendicular distance of 3.339?(1)?Å. The nearest benzene-ring centroids are 5.266?(1)?Å apart. Possible structural correlation with enhanced solvolytic reactivity is investigated.

| S-EPMC3569263 | biostudies-literature

2-(4-Bromo-phen-yl)-2-oxoethyl 4-bromo-benzoate.

Project description:The asymmetric unit of the title compound, C(15)H(10)Br(2)O(3), consists of three crystallographically independent mol-ecules (A, B and C). The phenyl rings in mol-ecules A, B and C make dihedral angles of 6.1?(3), 3.2?(2) and 54.6?(2)° to each other, respectively. In the crystal, mol-ecules are linked into two-dimensional layers parallel to the ab plane by inter-molecular C-H?O hydrogen bonds. The crystal structure is further stabilized by C-H?? inter-actions. The studied crystal is an inversion twin, the refined ratio of the twin components being 0.128?(8):0.872?(8).

| S-EPMC3152043 | biostudies-literature

3-(2-Bromo-acet-yl)phenyl benzoate.

Project description:In the title compound, C15H11BrO3, the dihedral angle between the benzene rings is 72.59?(6)°. In the crystal, pairs of C-H?? contacts form inversion dimers. Additional C-H?O hydrogen bonds generate R2(1)(6) ring motifs and stack these dimers along the b axis. Short inter-molecular Br?O contacts of 3.254?(3)?Å are also observed and link the stacks into a three-dimensional network.

| S-EPMC3588407 | biostudies-literature

Methyl 5-bromo-2-[meth-yl(methyl-sulfon-yl)amino]benzoate.

Project description:The title compound, C(10)H(12)BrNO(4)S, is an inter-mediate in the synthesis of benzothia-zine. The planar methyl ester group (maximum deviation is 0.0065?Å) is oriented at a dihedral angle of 39.09?(13)° with respect to the aromatic ring. In the crystal structure, weak inter-molecular C-H?O inter-actions link the mol-ecules into centrosymmetric dimers, through R(2) (2)(10) ring motifs.

| S-EPMC2977655 | 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