Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

1-(3-Bromo-2-thien-yl)ethanone.

ABSTRACT: In the title compound, C(6)H(5)BrOS, the non-H and aromatic H atoms lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked into chains propagating along the c axis by inter-molecular C-H?O hydrogen bonds.

SUBMITTER: Mahendra M

PROVIDER: S-EPMC2983156 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

1-(3-Bromo-2-thien-yl)ethanone.

Mahendra M M Vivek H K HK Gaonkar S L SL Priya B S BS Nanjunda Swamy S S

Acta crystallographica. Section E, Structure reports online 20100911 Pt 10

In the title compound, C(6)H(5)BrOS, the non-H and aromatic H atoms lie on a crystallographic mirror plane. In the crystal, mol-ecules are linked into chains propagating along the c axis by inter-molecular C-H⋯O hydrogen bonds. ...[more]

PMID: 21587530

Similar Datasets

(Z)-1-(2,5-Dichloro-3-thien-yl)ethanone semicarbazone.

Project description:The title mol-ecule, C(7)H(7)Cl(2)N(3)OS, is approximately planar [maximum deviation = 0.062?(1)?Å]. Short inter-molecular distances between the centroids of the five-membered rings [3.5340?(8)?Å] indicate the existence of ?-? inter-actions. An inter-esting feature of the crystal structure is the presence of short intra-molecular Cl?N inter-actions [3.0015?(11)?Å]. Mol-ecules are linked via pairs of inter-molecular N-H?O hydrogen bonds, generating R(2) (2)(8) ring motifs. Furthermore, N-H?O hydrogen bonds form R(2) (1)(7) ring motifs with C-H?O contacts, further consolidating the crystal structure. In the crystal, mol-ecules are linked by these inter-molecular inter-actions, forming chains along [001].

| S-EPMC2977384 | biostudies-literature

N-(4-Bromo-phen-yl)-2-(2-thien-yl)acetamide.

Project description:The thienyl ring in the title compound, C(12)H(10)BrNOS, is disordered over two diagonally opposite positions, the major component having a site-occupancy factor of 0.660?(5). The mol-ecule is twisted as evidenced by the dihedral angles of 70.0?(4) and 70.5?(6)° formed between the benzene ring and the two orientations of the disordered thio-phene ring. Linear supra-molecular chains along the a axis are found in the crystal structure through the agency of N-H?O hydrogen bonding.

| S-EPMC2980192 | biostudies-literature

2,5-Bis(5-bromo-2-thien-yl)thio-phene.

Project description:In the crystal structure of the title compound, C(12)H(6)Br(2)S(3), the mol-ecules are planar (r.m.s. deviation = 0.06?Å). Consecutive mol-ecules do not stack in a planar fashion. There is an angle of 81.7?(12)° between the planes of the closest mol-ecules.

| S-EPMC2970117 | biostudies-literature

1-(5-Bromo-1-benzofuran-2-yl)ethanone.

Project description:The title compound, C(10)H(7)BrO(2), is approximately planar (r.m.s. deviation = 0.057?Å for the 13 non-H atoms). In the crystal, mol-ecules are linked via C-H?O hydrogen bonds into C(5) chains propagating in [100].

| S-EPMC3379278 | biostudies-literature

2-Bromo-1-(3-nitro-phen-yl)ethanone.

Project description:In the title compound, C(8)H(6)BrNO(3), there are two mol-ecules, A and B, in the asymmetric unit. The nitro and ethanone groups lie close to the plane of the benzene ring and the bromine atom is twisted slightly: the dihedral angles between the mean planes of the nitro and ethanone groups and the benzene ring are 4.6?(4) (A) and 2.8?(3) (B), and 0.8?(8) (A) and 5.5?(8)° (B), respectively. An extensive array of weak C-H?O hydrogen bonds, ?-? ring stacking [centroid-centroid distances = 3.710?(5) and 3.677?(5)?Å] and short non-hydrogen Br?O and O?Br inter-molecular inter-actions [3.16?(6)and 3.06?(8)?Å] contribute to the crystal stability, forming a supermolecular three-dimensional network structure along 110. These inter-actions give rise to a variety of cyclic graph-set motifs and form inter-connected sheets in the three-dimensional structure.

| S-EPMC3050415 | biostudies-literature

2-Bromo-1-(4-methoxy-phen-yl)ethanone.

Project description:The title compound, C(9)H(9)BrO(2), prepared by the reaction of 4-methoxy-acetophenone and cupric bromide, , is approximately planar (r.m.s. deviation 0.0008 Å). In the crystal, weak inter-molecular aromatic C-H⋯O(carbon-yl) hydrogen-bonding inter-actions result in a one-dimensional chain structure.

| S-EPMC2969964 | biostudies-literature

2-Bromo-1-[1-(4-bromo-phen-yl)-5-methyl-1H-1,2,3-triazol-4-yl]ethanone.

Project description:The asymmetric unit of the title compound, C11H9Br2N3O, contains two crystallographically independent mol-ecules with similar geometries; the Br-C-C=O torsion angles are 1.2?(4) and -2.8?(4)°, and the benzene and triazole rings are inclined o one another by 51.90?(16) and 51.88?(16)°. The two molecules are related by a pseudo-screw 21 axis directed along [100]. In the crystal, mol-ecules are linked into a three-dimensional network by weak C-H?O and C-H?N hydrogen bonds and secondary Br?Br [3.5991?(8) and 3.6503?(9)?Å] inter-actions.

| S-EPMC4120528 | biostudies-literature

2-Bromo-2-(5-bromo-1H-1,2,4-triazol-1-yl)-1-(2,4-difluoro-phen-yl)ethanone.

Project description:In the title compound, C(10)H(5)Br(2)F(2)N(3)O, the mean planes of the benzene and triazole rings form a dihedral angle of 84.86 (2)°. In the crystal structure, weak inter-molecular C-H⋯O hydrogen bonds link mol-ecules into extended chains propagating along the c axis.

| S-EPMC2983960 | biostudies-literature

rac-2,2'-(Thiane-2,6-di-yl)bis-[1-(4-bromo-phen-yl)ethanone].

Project description:In the title compound, C(21)H(20)Br(2)O(2)S, prepared by the reaction of 1,9-bis-(4-bromo-phen-yl)nona-2,7-diene-1,9-dione with sodium sulfide nona-hydrate in acetonitrile, the six-membered thio-pyran ring has a chair conformation while the H atoms ortho to the S atom adopt a cis configuration. The dihedral angle between the two benzene rings is 2.59?(8)°.

| S-EPMC3089314 | biostudies-literature

N'-[(E)-(4-Bromo-2-thien-yl)methyl-idene]benzohydrazide 0.06-hydrate.

Project description:The title compound, C(12)H(9)BrN(2)OS·0.06H(2)O, is a hydrated Schiff base derived from benzoic hydrazide and 4-bromo-thio-phene-2-carboxaldehide. The two Schiff base mol-ecules in the asymmetric unit differ crystallographically: in one mol-ecule the dihedral angle between the benzene ring and thio-phene ring is 49.88?(11)°, whereas the other mol-ecule the rings are almost coplanar with an r.m.s. deviation for the non-H atoms of 0.025?Å. In the crystal, mol-ecules form polymeric sheets linked by N-H?O and C-H?O hydrogen bonds. The water mol-ecule of crystallization is partially occupied and its H atoms could not be located.

| S-EPMC2970472 | 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