Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

5,8-Dibromo-15-nitro-2,11-dithia-[3.3]paracyclo-phane.

ABSTRACT: IN THE TITLE COMPOUND [SYSTEMATIC NAME: 13,15-dibromo-6-nitro-3,10-dithia-tricyclo-[10.2.2.2(5,8)]octa-deca-1(14),5,7,12,15,17-hexa-ene], C(16)H(13)Br(2)NO(2)S(2), the dihedral angle between the two benzene rings is 0.93?(2)°. The crystal structure is stabilized by weak ?-? inter-molecular inter-actions [centroid-centroid distance = 3.286?(5)?Å]. One S atom and the H atoms on neighboring C atoms are disordered over two sets of sites (occupancy ratios: S = 0.91:0.09 and H = 0.93:0.07).

SUBMITTER: Hu F

PROVIDER: S-EPMC3239012 | biostudies-literature | 2011 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

5,8-Dibromo-15-nitro-2,11-dithia-[3.3]paracyclo-phane.

Hu Fang F Chen Zhi-Ming ZM

Acta crystallographica. Section E, Structure reports online 20111119 Pt 12

IN THE TITLE COMPOUND [SYSTEMATIC NAME: 13,15-dibromo-6-nitro-3,10-dithia-tricyclo-[10.2.2.2(5,8)]octa-deca-1(14),5,7,12,15,17-hexa-ene], C(16)H(13)Br(2)NO(2)S(2), the dihedral angle between the two benzene rings is 0.93 (2)°. The crystal structure is stabilized by weak π-π inter-molecular inter-actions [centroid-centroid distance = 3.286 (5) Å]. One S atom and the H atoms on neighboring C atoms are disordered over two sets of sites (occupancy ratios: S = 0.91:0.09 and H = 0.93:0.07). ...[more]

PMID: 22199861

Similar Datasets

5,8-Dibromo-15-cyano-2,11-dithia-[3.3]paracyclo-phane.

Project description:IN THE TITLE COMPOUND [SYSTEMATIC NAME: 13,15-dibromo-3,10-dithia-tricyclo-[10.2.2.2(5,8)]octa-deca-1(14),5,7,12,15,17-hexa-ene-6-carbonitrile], C(17)H(13)Br(2)NS(2), the mean planes of the benzene rings are almost parallel, making a dihedral angle of 1.1 (2)°, and the distance between the ring centroids is 3.294 (3) Å, which is shorter than the normal packing distance of aromatic rings (about 3.4 Å), indicating a strong π-π inter-action. The S atom of one bridging chain is disorderd over two positions with site occupancies of 0.605 (4) and 0.395 (4) for the major and minor components, respectively.

| S-EPMC3239050 | biostudies-literature

5,8-Dibromo-14,17-difluoro-2,11-dithia-[3.3]paracyclo-phane.

Project description:The title compound, C(16)H(12)Br(2)F(2)S(2) [systematic name: 1(2),1(5)-dibromo-5(2),5(5)-difluoro-2,7-dithia-1,5(1,4)-dibenzenaocta-phane], has two approximately parallel benzene rings with a dihedral angle of 1.53?(15)° between them and with a centroid-centroid distance of 3.3066?(18)?Å. In the crystal structure, mol-ecules are stacked along the a axis through an inter-molecular ?-? inter-action with a centroid-centroid distance of 3.7803?(18)?Å. Mol-ecules are also connected by a C-H?S inter-action, forming a chain along the b axis.

| S-EPMC3007411 | biostudies-literature

5,8-Dibromo-15,18-dimeth-oxy-2,11-dithia-[3.3]paracyclo-phane.

Project description:IN THE TITLE COMPOUND [SYSTEMATIC NAME: 1(2),1(5)-dibromo-5(2),5(5)-dimethoxy-2,7-dithia-1,5(1,4)-dibenzenaoctaphane], C(18)H(18)Br(2)O(2)S(2), the dihedral angle between the aromatic rings is 0.6?(2)° and their centroid separation is 3.251?(2)?Å, indicating that a trans-annular ?-? interaction occurs. The dimeth-oxy and dibromo substituents are located at crossed positions because of the electronic and the steric nature of the substituents.

| S-EPMC3007221 | biostudies-literature

6,14-Dibromo-2,11-dithia-[3.3]paracyclo-phane.

Project description:In the title compound, C(16)H(14)Br(2)S(2) [systematic name: 1(2),5(2)-dibromo-2,7-dithia-1,5(1,4)-dibenzenaocta-phane], the cen-troids of the two benzene rings are separated by 3.313?(5)?Å. The crystal packing exhibits weak inter-molecular S?S contacts of 3.538?(2)?Å.

| S-EPMC3007324 | biostudies-literature

5,8-Dibromo-14,15,17,18-tetra-methyl-2,11-dithia-[3.3]paracyclo-phane.

Project description:In the title mol-ecule [systematic name: 1(2),1(5)-dibromo-5(2),5(3),5(5),5(6)-tetramethyl-3,7-dithia-1,5(1,4)-dibenzenacyclooctaphane], C(20)H(22)Br(2)S(2), the distance between the centroids of the two benzene rings is 3.326?(4)?Å, and their mean planes are almost parallel, forming a dihedral angle of 1.05?(7)°. The crystal packing exhibits no inter-molecular contacts shorter than the sum of van der Waals radii.

| S-EPMC3007398 | biostudies-other

5,8-Dibromo-2,11-dithia-[3,3](2,6)pyridino-paracyclo-phane.

Project description:The title compound, C(15)H(13)Br(2)NS(2) [systematic name: 1(2),1(5)-dibromo-2,7-dithia-1(1,4)-benzena-5(2,6)-pyridinaocta-phane], contains a dibromo-substituted benzene ring and a pyridine ring that are linked by a pair of bridging -CH(2)SCH(2)- groups. There is a weak ?-? inter-action between the rings, the distance between the ring centroids being 3.572?(4)?Å. The rings are not parallel, but form a dihedral angle of 18.29?(4)°.

| S-EPMC3007406 | biostudies-other

5,8-Bis(3-hy-droxy-3-methyl-but-1-yn-1-yl)-2,11-dithia-[3.3]paracyclo-phane.

Project description:IN THE CRYSTAL STRUCTURE OF THE TITLE COMPOUND [SYSTEMATIC NAME: 2,2'-dimethyl-4,4'-(3,10-dithia-tricyclo-[10.2.2.2(5,8)]octa-deca-1(14),5,7,12,15,17-hexaen-6,17-di-yl)dibut-3-yn-2-ol], C(26)H(28)O(2)S(2), mol-ecules are linked by O-H⋯O hydrogen bonds, forming a tubular chain which runs parallel to the b axis. The tubular structure is reinforced by π-π stacking inter-actions [centroid-centroid distance = 3.6332(16Å].

| S-EPMC3239018 | biostudies-literature

2,11-Dibromo-5,8-dibut-yl[4]helicene.

Project description:A racemic mixture of the title compound, C(26)H(26)Br(2), a brominated [4]helicene, crystallizes, forming columns of stacked mol-ecules. There are two crystallographically unique mol-ecules in the asymmetric unit, both with the same helical handedness. As is typical with helicene congeners, the unique mol-ecules show short inter-atomic contacts between H atoms at the fjord region, with H?H distances of 1.87 and 1.94?Å. Mol-ecules with the same helical handedness segregate in the crystal packing, forming homochiral columns. The stacked mol-ecules are piled in a column with alternate orientations. The shortest C?C distance in the stacked mol-ecules is 3.306?(4)?Å.

| S-EPMC3344169 | biostudies-literature

4,12-Bis(2,2-dibromo-vinyl)[2.2]paracyclo-phane.

Project description:In the title compound, C(20)H(16)Br(4), both vinylic substituents were introduced by a Corey-Fuchs reaction using 4,12-diform-yl[2.2]paracyclo-phane as starting material. The title compound may be used as a valuable precursor for the synthesis of diethyn-yl[2.2]paracyclo-phane. The title mol-ecule is centrosymmetric with a crystallographic center of inversion between the centers of the two phenyl rings. A strong tilting is observed with an inter-planar angle between the best aromatic plane and the vinyl plane of 49.4?(5)°. No significant inter-molecular inter-actions are found in the crystal.

| S-EPMC2968423 | biostudies-literature

5-Benzoyl-13-bromo-4-hy-droxy[2.2]paracyclo-phane.

Project description:The title compound, C(23)H(19)BrO(2), was synthesized from 13-bromo-4-hy-droxy[2.2]paracyclo-phane and benzoyl chloride. The hy-droxy and carbonyl groups are involved in intra-molecular O-H?O hydrogen bonding. The crystal packing exhibits weak C-H?O inter-actions, which link the mol-ecules into sheets parallel to the bc plane.

| S-EPMC3344509 | 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